----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:01:34]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.966528470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.150021020000001 Atomic positions (fractional): *1 P 0.72374246992621 0.25000000000000 0.98008716489267 30.974 2 P 0.77625753007379 0.75000000000000 0.48008716489267 30.974 3 P 0.22374246992621 0.25000000000000 0.51991283510733 30.974 4 P 0.27625753007379 0.75000000000000 0.01991283510733 30.974 *5 S 0.69627117827823 0.25000000000000 0.75761940119941 32.065 6 S 0.80372882172177 0.75000000000000 0.25761940119941 32.065 7 S 0.19627117827823 0.25000000000000 0.74238059880059 32.065 8 S 0.30372882172177 0.75000000000000 0.24238059880059 32.065 *9 S 0.51783761927980 0.25000000000000 0.08061096774508 32.065 10 S 0.98216238072020 0.75000000000000 0.58061096774509 32.065 11 S 0.01783761927980 0.25000000000000 0.41938903225491 32.065 12 S 0.48216238072020 0.75000000000000 0.91938903225491 32.065 *13 S 0.83731691392928 0.08826925649463 0.03839771548914 32.065 14 S 0.66268308607072 0.91173074350537 0.53839771548914 32.065 15 S 0.33731691392928 0.41173074350537 0.46160228451086 32.065 16 S 0.16268308607072 0.58826925649463 0.96160228451086 32.065 17 S 0.16268308607072 0.91173074350537 0.96160228451086 32.065 18 S 0.33731691392928 0.08826925649463 0.46160228451086 32.065 19 S 0.66268308607072 0.58826925649463 0.53839771548914 32.065 20 S 0.83731691392928 0.41173074350537 0.03839771548914 32.065 *21 K 0.64511922218332 0.25000000000000 0.41863129533413 39.098 22 K 0.85488077781668 0.75000000000000 0.91863129533413 39.098 23 K 0.14511922218332 0.25000000000000 0.08136870466587 39.098 24 K 0.35488077781668 0.75000000000000 0.58136870466587 39.098 *25 K 0.44761125918187 0.04317350539831 0.79853614249448 39.098 26 K 0.05238874081813 0.95682649460169 0.29853614249448 39.098 27 K 0.94761125918187 0.45682649460169 0.70146385750552 39.098 28 K 0.55238874081813 0.54317350539831 0.20146385750552 39.098 29 K 0.55238874081813 0.95682649460169 0.20146385750552 39.098 30 K 0.94761125918187 0.04317350539831 0.70146385750552 39.098 31 K 0.05238874081813 0.54317350539831 0.29853614249448 39.098 32 K 0.44761125918187 0.45682649460169 0.79853614249448 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.966528470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.150021020000001 Atomic positions (fractional): *1 P 0.72374246992621 0.25000000000000 0.98008716489267 30.974 > 1 2 P 0.77625753007379 0.75000000000000 0.48008716489267 30.974 > 2 3 P 0.22374246992621 0.25000000000000 0.51991283510733 30.974 > 3 4 P 0.27625753007379 0.75000000000000 0.01991283510733 30.974 > 4 *5 S 0.69627117827823 0.25000000000000 0.75761940119941 32.065 > 5 6 S 0.80372882172177 0.75000000000000 0.25761940119941 32.065 > 6 7 S 0.19627117827823 0.25000000000000 0.74238059880059 32.065 > 7 8 S 0.30372882172177 0.75000000000000 0.24238059880059 32.065 > 8 *9 S 0.51783761927980 0.25000000000000 0.08061096774508 32.065 > 9 10 S 0.98216238072020 0.75000000000000 0.58061096774509 32.065 > 10 11 S 0.01783761927980 0.25000000000000 0.41938903225491 32.065 > 11 12 S 0.48216238072020 0.75000000000000 0.91938903225491 32.065 > 12 *13 S 0.83731691392928 0.08826925649463 0.03839771548914 32.065 > 13 14 S 0.66268308607072 0.91173074350537 0.53839771548914 32.065 > 14 15 S 0.33731691392928 0.41173074350537 0.46160228451086 32.065 > 15 16 S 0.16268308607072 0.58826925649463 0.96160228451086 32.065 > 16 17 S 0.16268308607072 0.91173074350537 0.96160228451086 32.065 > 17 18 S 0.33731691392928 0.08826925649463 0.46160228451086 32.065 > 18 19 S 0.66268308607072 0.58826925649463 0.53839771548914 32.065 > 19 20 S 0.83731691392928 0.41173074350537 0.03839771548914 32.065 > 20 *21 K 0.64511922218332 0.25000000000000 0.41863129533413 39.098 > 21 22 K 0.85488077781668 0.75000000000000 0.91863129533413 39.098 > 22 23 K 0.14511922218332 0.25000000000000 0.08136870466587 39.098 > 23 24 K 0.35488077781668 0.75000000000000 0.58136870466587 39.098 > 24 *25 K 0.44761125918187 0.04317350539831 0.79853614249448 39.098 > 25 26 K 0.05238874081813 0.95682649460169 0.29853614249448 39.098 > 26 27 K 0.94761125918187 0.45682649460169 0.70146385750552 39.098 > 27 28 K 0.55238874081813 0.54317350539831 0.20146385750552 39.098 > 28 29 K 0.55238874081813 0.95682649460169 0.20146385750552 39.098 > 29 30 K 0.94761125918187 0.04317350539831 0.70146385750552 39.098 > 30 31 K 0.05238874081813 0.54317350539831 0.29853614249448 39.098 > 31 32 K 0.44761125918187 0.45682649460169 0.79853614249448 39.098 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.933056940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.300042040000001 Atomic positions (fractional): *1 P 0.36187123496310 0.25000000000000 0.49004358244633 30.974 > 1 2 P 0.86187123496310 0.25000000000000 0.49004358244633 30.974 > 1 3 P 0.36187123496310 0.25000000000000 0.99004358244633 30.974 > 1 4 P 0.86187123496310 0.25000000000000 0.99004358244633 30.974 > 1 5 P 0.38812876503690 0.75000000000000 0.24004358244633 30.974 > 2 6 P 0.88812876503690 0.75000000000000 0.24004358244633 30.974 > 2 7 P 0.38812876503690 0.75000000000000 0.74004358244633 30.974 > 2 8 P 0.88812876503690 0.75000000000000 0.74004358244633 30.974 > 2 9 P 0.11187123496310 0.25000000000000 0.25995641755367 30.974 > 3 10 P 0.61187123496310 0.25000000000000 0.25995641755367 30.974 > 3 11 P 0.11187123496310 0.25000000000000 0.75995641755367 30.974 > 3 12 P 0.61187123496310 0.25000000000000 0.75995641755367 30.974 > 3 13 P 0.13812876503690 0.75000000000000 0.00995641755367 30.974 > 4 14 P 0.63812876503690 0.75000000000000 0.00995641755367 30.974 > 4 15 P 0.13812876503690 0.75000000000000 0.50995641755367 30.974 > 4 16 P 0.63812876503690 0.75000000000000 0.50995641755367 30.974 > 4 *17 S 0.34813558913911 0.25000000000000 0.37880970059970 32.065 > 5 18 S 0.84813558913911 0.25000000000000 0.37880970059970 32.065 > 5 19 S 0.34813558913911 0.25000000000000 0.87880970059970 32.065 > 5 20 S 0.84813558913911 0.25000000000000 0.87880970059970 32.065 > 5 21 S 0.40186441086089 0.75000000000000 0.12880970059970 32.065 > 6 22 S 0.90186441086089 0.75000000000000 0.12880970059970 32.065 > 6 23 S 0.40186441086089 0.75000000000000 0.62880970059970 32.065 > 6 24 S 0.90186441086089 0.75000000000000 0.62880970059970 32.065 > 6 25 S 0.09813558913911 0.25000000000000 0.37119029940030 32.065 > 7 26 S 0.59813558913911 0.25000000000000 0.37119029940030 32.065 > 7 27 S 0.09813558913911 0.25000000000000 0.87119029940030 32.065 > 7 28 S 0.59813558913911 0.25000000000000 0.87119029940030 32.065 > 7 29 S 0.15186441086089 0.75000000000000 0.12119029940030 32.065 > 8 30 S 0.65186441086089 0.75000000000000 0.12119029940030 32.065 > 8 31 S 0.15186441086089 0.75000000000000 0.62119029940030 32.065 > 8 32 S 0.65186441086089 0.75000000000000 0.62119029940030 32.065 > 8 *33 S 0.25891880963990 0.25000000000000 0.04030548387254 32.065 > 9 34 S 0.75891880963990 0.25000000000000 0.04030548387254 32.065 > 9 35 S 0.25891880963990 0.25000000000000 0.54030548387254 32.065 > 9 36 S 0.75891880963990 0.25000000000000 0.54030548387254 32.065 > 9 37 S 0.49108119036010 0.75000000000000 0.29030548387254 32.065 > 10 38 S 0.99108119036010 0.75000000000000 0.29030548387254 32.065 > 10 39 S 0.49108119036010 0.75000000000000 0.79030548387254 32.065 > 10 40 S 0.99108119036010 0.75000000000000 0.79030548387254 32.065 > 10 41 S 0.00891880963990 0.25000000000000 0.20969451612746 32.065 > 11 42 S 0.50891880963990 0.25000000000000 0.20969451612746 32.065 > 11 43 S 0.00891880963990 0.25000000000000 0.70969451612746 32.065 > 11 44 S 0.50891880963990 0.25000000000000 0.70969451612746 32.065 > 11 45 S 0.24108119036010 0.75000000000000 0.45969451612746 32.065 > 12 46 S 0.74108119036010 0.75000000000000 0.45969451612746 32.065 > 12 47 S 0.24108119036010 0.75000000000000 0.95969451612746 32.065 > 12 48 S 0.74108119036010 0.75000000000000 0.95969451612746 32.065 > 12 *49 S 0.41865845696464 0.08826925649463 0.01919885774457 32.065 > 13 50 S 0.91865845696464 0.08826925649463 0.01919885774457 32.065 > 13 51 S 0.41865845696464 0.08826925649463 0.51919885774457 32.065 > 13 52 S 0.91865845696464 0.08826925649463 0.51919885774457 32.065 > 13 53 S 0.33134154303536 0.91173074350537 0.26919885774457 32.065 > 14 54 S 0.83134154303536 0.91173074350537 0.26919885774457 32.065 > 14 55 S 0.33134154303536 0.91173074350537 0.76919885774457 32.065 > 14 56 S 0.83134154303536 0.91173074350537 0.76919885774457 32.065 > 14 57 S 0.16865845696464 0.41173074350537 0.23080114225543 32.065 > 15 58 S 0.66865845696464 0.41173074350537 0.23080114225543 32.065 > 15 59 S 0.16865845696464 0.41173074350537 0.73080114225543 32.065 > 15 60 S 0.66865845696464 0.41173074350537 0.73080114225543 32.065 > 15 61 S 0.08134154303536 0.58826925649463 0.48080114225543 32.065 > 16 62 S 0.58134154303536 0.58826925649463 0.48080114225543 32.065 > 16 63 S 0.08134154303536 0.58826925649463 0.98080114225543 32.065 > 16 64 S 0.58134154303536 0.58826925649463 0.98080114225543 32.065 > 16 65 S 0.08134154303536 0.91173074350537 0.48080114225543 32.065 > 17 66 S 0.58134154303536 0.91173074350537 0.48080114225543 32.065 > 17 67 S 0.08134154303536 0.91173074350537 0.98080114225543 32.065 > 17 68 S 0.58134154303536 0.91173074350537 0.98080114225543 32.065 > 17 69 S 0.16865845696464 0.08826925649463 0.23080114225543 32.065 > 18 70 S 0.66865845696464 0.08826925649463 0.23080114225543 32.065 > 18 71 S 0.16865845696464 0.08826925649463 0.73080114225543 32.065 > 18 72 S 0.66865845696464 0.08826925649463 0.73080114225543 32.065 > 18 73 S 0.33134154303536 0.58826925649463 0.26919885774457 32.065 > 19 74 S 0.83134154303536 0.58826925649463 0.26919885774457 32.065 > 19 75 S 0.33134154303536 0.58826925649463 0.76919885774457 32.065 > 19 76 S 0.83134154303536 0.58826925649463 0.76919885774457 32.065 > 19 77 S 0.41865845696464 0.41173074350537 0.01919885774457 32.065 > 20 78 S 0.91865845696464 0.41173074350537 0.01919885774457 32.065 > 20 79 S 0.41865845696464 0.41173074350537 0.51919885774457 32.065 > 20 80 S 0.91865845696464 0.41173074350537 0.51919885774457 32.065 > 20 *81 K 0.32255961109166 0.25000000000000 0.20931564766706 39.098 > 21 82 K 0.82255961109166 0.25000000000000 0.20931564766706 39.098 > 21 83 K 0.32255961109166 0.25000000000000 0.70931564766706 39.098 > 21 84 K 0.82255961109166 0.25000000000000 0.70931564766706 39.098 > 21 85 K 0.42744038890834 0.75000000000000 0.45931564766706 39.098 > 22 86 K 0.92744038890834 0.75000000000000 0.45931564766706 39.098 > 22 87 K 0.42744038890834 0.75000000000000 0.95931564766706 39.098 > 22 88 K 0.92744038890834 0.75000000000000 0.95931564766706 39.098 > 22 89 K 0.07255961109166 0.25000000000000 0.04068435233294 39.098 > 23 90 K 0.57255961109166 0.25000000000000 0.04068435233294 39.098 > 23 91 K 0.07255961109166 0.25000000000000 0.54068435233294 39.098 > 23 92 K 0.57255961109166 0.25000000000000 0.54068435233294 39.098 > 23 93 K 0.17744038890834 0.75000000000000 0.29068435233294 39.098 > 24 94 K 0.67744038890834 0.75000000000000 0.29068435233294 39.098 > 24 95 K 0.17744038890834 0.75000000000000 0.79068435233294 39.098 > 24 96 K 0.67744038890834 0.75000000000000 0.79068435233294 39.098 > 24 *97 K 0.22380562959093 0.04317350539831 0.39926807124724 39.098 > 25 98 K 0.72380562959093 0.04317350539831 0.39926807124724 39.098 > 25 99 K 0.22380562959093 0.04317350539831 0.89926807124724 39.098 > 25 100 K 0.72380562959093 0.04317350539831 0.89926807124724 39.098 > 25 101 K 0.02619437040907 0.95682649460169 0.14926807124724 39.098 > 26 102 K 0.52619437040907 0.95682649460169 0.14926807124724 39.098 > 26 103 K 0.02619437040907 0.95682649460169 0.64926807124724 39.098 > 26 104 K 0.52619437040907 0.95682649460169 0.64926807124724 39.098 > 26 105 K 0.47380562959093 0.45682649460169 0.35073192875276 39.098 > 27 106 K 0.97380562959093 0.45682649460169 0.35073192875276 39.098 > 27 107 K 0.47380562959093 0.45682649460169 0.85073192875276 39.098 > 27 108 K 0.97380562959093 0.45682649460169 0.85073192875276 39.098 > 27 109 K 0.27619437040907 0.54317350539831 0.10073192875276 39.098 > 28 110 K 0.77619437040907 0.54317350539831 0.10073192875276 39.098 > 28 111 K 0.27619437040907 0.54317350539831 0.60073192875276 39.098 > 28 112 K 0.77619437040907 0.54317350539831 0.60073192875276 39.098 > 28 113 K 0.27619437040907 0.95682649460169 0.10073192875276 39.098 > 29 114 K 0.77619437040907 0.95682649460169 0.10073192875276 39.098 > 29 115 K 0.27619437040907 0.95682649460169 0.60073192875276 39.098 > 29 116 K 0.77619437040907 0.95682649460169 0.60073192875276 39.098 > 29 117 K 0.47380562959093 0.04317350539831 0.35073192875276 39.098 > 30 118 K 0.97380562959093 0.04317350539831 0.35073192875276 39.098 > 30 119 K 0.47380562959093 0.04317350539831 0.85073192875276 39.098 > 30 120 K 0.97380562959093 0.04317350539831 0.85073192875276 39.098 > 30 121 K 0.02619437040907 0.54317350539831 0.14926807124724 39.098 > 31 122 K 0.52619437040907 0.54317350539831 0.14926807124724 39.098 > 31 123 K 0.02619437040907 0.54317350539831 0.64926807124724 39.098 > 31 124 K 0.52619437040907 0.54317350539831 0.64926807124724 39.098 > 31 125 K 0.22380562959093 0.45682649460169 0.39926807124724 39.098 > 32 126 K 0.72380562959093 0.45682649460169 0.39926807124724 39.098 > 32 127 K 0.22380562959093 0.45682649460169 0.89926807124724 39.098 > 32 128 K 0.72380562959093 0.45682649460169 0.89926807124724 39.098 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7195972 0.0000000 0.0000000 0.0000000 3.7571034 0.0000000 0.0000000 0.0000000 3.6163345 -------------------------- Born effective charges -------------------------- 1 P 2.4609453 0.0000000 0.0650973 0.0000000 2.7407327 0.0000000 0.1028212 0.0000000 2.5405928 2 P 2.4609453 0.0000000 -0.0650973 0.0000000 2.7407327 0.0000000 -0.1028212 0.0000000 2.5405928 3 P 2.4609453 0.0000000 -0.0650973 0.0000000 2.7407327 0.0000000 -0.1028212 0.0000000 2.5405928 4 P 2.4609453 0.0000000 0.0650973 0.0000000 2.7407327 0.0000000 0.1028212 0.0000000 2.5405928 5 S -1.0413330 0.0000000 -0.1911853 0.0000000 -1.0625881 0.0000000 -0.1535424 0.0000000 -2.5245904 6 S -1.0413330 0.0000000 0.1911853 0.0000000 -1.0625881 0.0000000 0.1535424 0.0000000 -2.5245904 7 S -1.0413330 0.0000000 0.1911853 0.0000000 -1.0625881 0.0000000 0.1535424 0.0000000 -2.5245904 8 S -1.0413330 0.0000000 -0.1911853 0.0000000 -1.0625881 0.0000000 -0.1535424 0.0000000 -2.5245904 9 S -2.3049764 0.0000000 0.5316907 0.0000000 -1.1950578 0.0000000 0.4382108 0.0000000 -1.3242085 10 S -2.3049764 0.0000000 -0.5316907 0.0000000 -1.1950578 0.0000000 -0.4382108 0.0000000 -1.3242085 11 S -2.3049764 0.0000000 -0.5316907 0.0000000 -1.1950578 0.0000000 -0.4382108 0.0000000 -1.3242085 12 S -2.3049764 0.0000000 0.5316907 0.0000000 -1.1950578 0.0000000 0.4382108 0.0000000 -1.3242085 13 S -1.3743846 0.4279466 -0.2641750 0.5361662 -2.0484637 0.3213810 -0.2314343 0.3129413 -1.1603981 14 S -1.3743846 0.4279466 0.2641750 0.5361662 -2.0484637 -0.3213810 0.2314343 -0.3129413 -1.1603981 15 S -1.3743846 -0.4279466 0.2641750 -0.5361662 -2.0484637 0.3213810 0.2314343 0.3129413 -1.1603981 16 S -1.3743846 -0.4279466 -0.2641750 -0.5361662 -2.0484637 -0.3213810 -0.2314343 -0.3129413 -1.1603981 17 S -1.3743846 0.4279466 -0.2641750 0.5361662 -2.0484637 0.3213810 -0.2314343 0.3129413 -1.1603981 18 S -1.3743846 0.4279466 0.2641750 0.5361662 -2.0484637 -0.3213810 0.2314343 -0.3129413 -1.1603981 19 S -1.3743846 -0.4279466 0.2641750 -0.5361662 -2.0484637 0.3213810 0.2314343 0.3129413 -1.1603981 20 S -1.3743846 -0.4279466 -0.2641750 -0.5361662 -2.0484637 -0.3213810 -0.2314343 -0.3129413 -1.1603981 21 K 1.4123535 0.0000000 -0.0244251 0.0000000 1.1407553 0.0000000 0.0525720 0.0000000 1.4556866 22 K 1.4123535 0.0000000 0.0244251 0.0000000 1.1407553 0.0000000 -0.0525720 0.0000000 1.4556866 23 K 1.4123535 0.0000000 0.0244251 0.0000000 1.1407553 0.0000000 -0.0525720 0.0000000 1.4556866 24 K 1.4123535 0.0000000 -0.0244251 0.0000000 1.1407553 0.0000000 0.0525720 0.0000000 1.4556866 25 K 1.1108899 0.1953663 0.0270108 0.0300414 1.2365427 -0.0505158 0.0950707 -0.0975371 1.0866579 26 K 1.1108899 0.1953663 -0.0270108 0.0300414 1.2365427 0.0505158 -0.0950707 0.0975371 1.0866579 27 K 1.1108899 -0.1953663 -0.0270108 -0.0300414 1.2365427 -0.0505158 -0.0950707 -0.0975371 1.0866579 28 K 1.1108899 -0.1953663 0.0270108 -0.0300414 1.2365427 0.0505158 0.0950707 0.0975371 1.0866579 29 K 1.1108899 0.1953663 0.0270108 0.0300414 1.2365427 -0.0505158 0.0950707 -0.0975371 1.0866579 30 K 1.1108899 0.1953663 -0.0270108 0.0300414 1.2365427 0.0505158 -0.0950707 0.0975371 1.0866579 31 K 1.1108899 -0.1953663 -0.0270108 -0.0300414 1.2365427 -0.0505158 -0.0950707 -0.0975371 1.0866579 32 K 1.1108899 -0.1953663 0.0270108 -0.0300414 1.2365427 0.0505158 0.0950707 0.0975371 1.0866579 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 134 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 6), data: (640, 18) @ (18, 6) |-- (140, 134), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.836 Solver_block: 200 / 480 - Time: 0.741 Solver_block: 300 / 480 - Time: 0.745 Solver_block: 400 / 480 - Time: 0.741 Solver_block: 480 / 480 - Time: 0.617 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.856 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 134 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 6), data: (640, 18) @ (18, 6) |-- (140, 134), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:02:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:02:02]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.966528470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.150021020000001 Atomic positions (fractional): 1 P 0.72374246992621 0.25000000000000 0.98008716489267 30.974 2 P 0.77625753007379 0.75000000000000 0.48008716489267 30.974 3 P 0.22374246992621 0.25000000000000 0.51991283510733 30.974 4 P 0.27625753007379 0.75000000000000 0.01991283510733 30.974 5 S 0.69627117827823 0.25000000000000 0.75761940119941 32.065 6 S 0.80372882172177 0.75000000000000 0.25761940119941 32.065 7 S 0.19627117827823 0.25000000000000 0.74238059880059 32.065 8 S 0.30372882172177 0.75000000000000 0.24238059880059 32.065 9 S 0.51783761927980 0.25000000000000 0.08061096774508 32.065 10 S 0.98216238072020 0.75000000000000 0.58061096774509 32.065 11 S 0.01783761927980 0.25000000000000 0.41938903225491 32.065 12 S 0.48216238072020 0.75000000000000 0.91938903225491 32.065 13 S 0.83731691392928 0.08826925649463 0.03839771548914 32.065 14 S 0.66268308607072 0.91173074350537 0.53839771548914 32.065 15 S 0.33731691392928 0.41173074350537 0.46160228451086 32.065 16 S 0.16268308607072 0.58826925649463 0.96160228451086 32.065 17 S 0.16268308607072 0.91173074350537 0.96160228451086 32.065 18 S 0.33731691392928 0.08826925649463 0.46160228451086 32.065 19 S 0.66268308607072 0.58826925649463 0.53839771548914 32.065 20 S 0.83731691392928 0.41173074350537 0.03839771548914 32.065 21 K 0.64511922218332 0.25000000000000 0.41863129533413 39.098 22 K 0.85488077781668 0.75000000000000 0.91863129533413 39.098 23 K 0.14511922218332 0.25000000000000 0.08136870466587 39.098 24 K 0.35488077781668 0.75000000000000 0.58136870466587 39.098 25 K 0.44761125918187 0.04317350539831 0.79853614249448 39.098 26 K 0.05238874081813 0.95682649460169 0.29853614249448 39.098 27 K 0.94761125918187 0.45682649460169 0.70146385750552 39.098 28 K 0.55238874081813 0.54317350539831 0.20146385750552 39.098 29 K 0.55238874081813 0.95682649460169 0.20146385750552 39.098 30 K 0.94761125918187 0.04317350539831 0.70146385750552 39.098 31 K 0.05238874081813 0.54317350539831 0.29853614249448 39.098 32 K 0.44761125918187 0.45682649460169 0.79853614249448 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.933056940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.300042040000001 Atomic positions (fractional): 1 P 0.36187123496310 0.25000000000000 0.49004358244633 30.974 > 1 2 P 0.86187123496310 0.25000000000000 0.49004358244633 30.974 > 1 3 P 0.36187123496310 0.25000000000000 0.99004358244633 30.974 > 1 4 P 0.86187123496310 0.25000000000000 0.99004358244633 30.974 > 1 5 P 0.38812876503690 0.75000000000000 0.24004358244633 30.974 > 5 6 P 0.88812876503690 0.75000000000000 0.24004358244633 30.974 > 5 7 P 0.38812876503690 0.75000000000000 0.74004358244633 30.974 > 5 8 P 0.88812876503690 0.75000000000000 0.74004358244633 30.974 > 5 9 P 0.11187123496310 0.25000000000000 0.25995641755367 30.974 > 9 10 P 0.61187123496310 0.25000000000000 0.25995641755367 30.974 > 9 11 P 0.11187123496310 0.25000000000000 0.75995641755367 30.974 > 9 12 P 0.61187123496310 0.25000000000000 0.75995641755367 30.974 > 9 13 P 0.13812876503690 0.75000000000000 0.00995641755367 30.974 > 13 14 P 0.63812876503690 0.75000000000000 0.00995641755367 30.974 > 13 15 P 0.13812876503690 0.75000000000000 0.50995641755367 30.974 > 13 16 P 0.63812876503690 0.75000000000000 0.50995641755367 30.974 > 13 17 S 0.34813558913911 0.25000000000000 0.37880970059970 32.065 > 17 18 S 0.84813558913911 0.25000000000000 0.37880970059970 32.065 > 17 19 S 0.34813558913911 0.25000000000000 0.87880970059970 32.065 > 17 20 S 0.84813558913911 0.25000000000000 0.87880970059970 32.065 > 17 21 S 0.40186441086089 0.75000000000000 0.12880970059970 32.065 > 21 22 S 0.90186441086089 0.75000000000000 0.12880970059970 32.065 > 21 23 S 0.40186441086089 0.75000000000000 0.62880970059970 32.065 > 21 24 S 0.90186441086089 0.75000000000000 0.62880970059970 32.065 > 21 25 S 0.09813558913911 0.25000000000000 0.37119029940030 32.065 > 25 26 S 0.59813558913911 0.25000000000000 0.37119029940030 32.065 > 25 27 S 0.09813558913911 0.25000000000000 0.87119029940030 32.065 > 25 28 S 0.59813558913911 0.25000000000000 0.87119029940030 32.065 > 25 29 S 0.15186441086089 0.75000000000000 0.12119029940030 32.065 > 29 30 S 0.65186441086089 0.75000000000000 0.12119029940030 32.065 > 29 31 S 0.15186441086089 0.75000000000000 0.62119029940030 32.065 > 29 32 S 0.65186441086089 0.75000000000000 0.62119029940030 32.065 > 29 33 S 0.25891880963990 0.25000000000000 0.04030548387254 32.065 > 33 34 S 0.75891880963990 0.25000000000000 0.04030548387254 32.065 > 33 35 S 0.25891880963990 0.25000000000000 0.54030548387254 32.065 > 33 36 S 0.75891880963990 0.25000000000000 0.54030548387254 32.065 > 33 37 S 0.49108119036010 0.75000000000000 0.29030548387254 32.065 > 37 38 S 0.99108119036010 0.75000000000000 0.29030548387254 32.065 > 37 39 S 0.49108119036010 0.75000000000000 0.79030548387254 32.065 > 37 40 S 0.99108119036010 0.75000000000000 0.79030548387254 32.065 > 37 41 S 0.00891880963990 0.25000000000000 0.20969451612746 32.065 > 41 42 S 0.50891880963990 0.25000000000000 0.20969451612746 32.065 > 41 43 S 0.00891880963990 0.25000000000000 0.70969451612746 32.065 > 41 44 S 0.50891880963990 0.25000000000000 0.70969451612746 32.065 > 41 45 S 0.24108119036010 0.75000000000000 0.45969451612746 32.065 > 45 46 S 0.74108119036010 0.75000000000000 0.45969451612746 32.065 > 45 47 S 0.24108119036010 0.75000000000000 0.95969451612746 32.065 > 45 48 S 0.74108119036010 0.75000000000000 0.95969451612746 32.065 > 45 49 S 0.41865845696464 0.08826925649463 0.01919885774457 32.065 > 49 50 S 0.91865845696464 0.08826925649463 0.01919885774457 32.065 > 49 51 S 0.41865845696464 0.08826925649463 0.51919885774457 32.065 > 49 52 S 0.91865845696464 0.08826925649463 0.51919885774457 32.065 > 49 53 S 0.33134154303536 0.91173074350537 0.26919885774457 32.065 > 53 54 S 0.83134154303536 0.91173074350537 0.26919885774457 32.065 > 53 55 S 0.33134154303536 0.91173074350537 0.76919885774457 32.065 > 53 56 S 0.83134154303536 0.91173074350537 0.76919885774457 32.065 > 53 57 S 0.16865845696464 0.41173074350537 0.23080114225543 32.065 > 57 58 S 0.66865845696464 0.41173074350537 0.23080114225543 32.065 > 57 59 S 0.16865845696464 0.41173074350537 0.73080114225543 32.065 > 57 60 S 0.66865845696464 0.41173074350537 0.73080114225543 32.065 > 57 61 S 0.08134154303536 0.58826925649463 0.48080114225543 32.065 > 61 62 S 0.58134154303536 0.58826925649463 0.48080114225543 32.065 > 61 63 S 0.08134154303536 0.58826925649463 0.98080114225543 32.065 > 61 64 S 0.58134154303536 0.58826925649463 0.98080114225543 32.065 > 61 65 S 0.08134154303536 0.91173074350537 0.48080114225543 32.065 > 65 66 S 0.58134154303536 0.91173074350537 0.48080114225543 32.065 > 65 67 S 0.08134154303536 0.91173074350537 0.98080114225543 32.065 > 65 68 S 0.58134154303536 0.91173074350537 0.98080114225543 32.065 > 65 69 S 0.16865845696464 0.08826925649463 0.23080114225543 32.065 > 69 70 S 0.66865845696464 0.08826925649463 0.23080114225543 32.065 > 69 71 S 0.16865845696464 0.08826925649463 0.73080114225543 32.065 > 69 72 S 0.66865845696464 0.08826925649463 0.73080114225543 32.065 > 69 73 S 0.33134154303536 0.58826925649463 0.26919885774457 32.065 > 73 74 S 0.83134154303536 0.58826925649463 0.26919885774457 32.065 > 73 75 S 0.33134154303536 0.58826925649463 0.76919885774457 32.065 > 73 76 S 0.83134154303536 0.58826925649463 0.76919885774457 32.065 > 73 77 S 0.41865845696464 0.41173074350537 0.01919885774457 32.065 > 77 78 S 0.91865845696464 0.41173074350537 0.01919885774457 32.065 > 77 79 S 0.41865845696464 0.41173074350537 0.51919885774457 32.065 > 77 80 S 0.91865845696464 0.41173074350537 0.51919885774457 32.065 > 77 81 K 0.32255961109166 0.25000000000000 0.20931564766706 39.098 > 81 82 K 0.82255961109166 0.25000000000000 0.20931564766706 39.098 > 81 83 K 0.32255961109166 0.25000000000000 0.70931564766706 39.098 > 81 84 K 0.82255961109166 0.25000000000000 0.70931564766706 39.098 > 81 85 K 0.42744038890834 0.75000000000000 0.45931564766706 39.098 > 85 86 K 0.92744038890834 0.75000000000000 0.45931564766706 39.098 > 85 87 K 0.42744038890834 0.75000000000000 0.95931564766706 39.098 > 85 88 K 0.92744038890834 0.75000000000000 0.95931564766706 39.098 > 85 89 K 0.07255961109166 0.25000000000000 0.04068435233294 39.098 > 89 90 K 0.57255961109166 0.25000000000000 0.04068435233294 39.098 > 89 91 K 0.07255961109166 0.25000000000000 0.54068435233294 39.098 > 89 92 K 0.57255961109166 0.25000000000000 0.54068435233294 39.098 > 89 93 K 0.17744038890834 0.75000000000000 0.29068435233294 39.098 > 93 94 K 0.67744038890834 0.75000000000000 0.29068435233294 39.098 > 93 95 K 0.17744038890834 0.75000000000000 0.79068435233294 39.098 > 93 96 K 0.67744038890834 0.75000000000000 0.79068435233294 39.098 > 93 97 K 0.22380562959093 0.04317350539831 0.39926807124724 39.098 > 97 98 K 0.72380562959093 0.04317350539831 0.39926807124724 39.098 > 97 99 K 0.22380562959093 0.04317350539831 0.89926807124724 39.098 > 97 100 K 0.72380562959093 0.04317350539831 0.89926807124724 39.098 > 97 101 K 0.02619437040907 0.95682649460169 0.14926807124724 39.098 > 101 102 K 0.52619437040907 0.95682649460169 0.14926807124724 39.098 > 101 103 K 0.02619437040907 0.95682649460169 0.64926807124724 39.098 > 101 104 K 0.52619437040907 0.95682649460169 0.64926807124724 39.098 > 101 105 K 0.47380562959093 0.45682649460169 0.35073192875276 39.098 > 105 106 K 0.97380562959093 0.45682649460169 0.35073192875276 39.098 > 105 107 K 0.47380562959093 0.45682649460169 0.85073192875276 39.098 > 105 108 K 0.97380562959093 0.45682649460169 0.85073192875276 39.098 > 105 109 K 0.27619437040907 0.54317350539831 0.10073192875276 39.098 > 109 110 K 0.77619437040907 0.54317350539831 0.10073192875276 39.098 > 109 111 K 0.27619437040907 0.54317350539831 0.60073192875276 39.098 > 109 112 K 0.77619437040907 0.54317350539831 0.60073192875276 39.098 > 109 113 K 0.27619437040907 0.95682649460169 0.10073192875276 39.098 > 113 114 K 0.77619437040907 0.95682649460169 0.10073192875276 39.098 > 113 115 K 0.27619437040907 0.95682649460169 0.60073192875276 39.098 > 113 116 K 0.77619437040907 0.95682649460169 0.60073192875276 39.098 > 113 117 K 0.47380562959093 0.04317350539831 0.35073192875276 39.098 > 117 118 K 0.97380562959093 0.04317350539831 0.35073192875276 39.098 > 117 119 K 0.47380562959093 0.04317350539831 0.85073192875276 39.098 > 117 120 K 0.97380562959093 0.04317350539831 0.85073192875276 39.098 > 117 121 K 0.02619437040907 0.54317350539831 0.14926807124724 39.098 > 121 122 K 0.52619437040907 0.54317350539831 0.14926807124724 39.098 > 121 123 K 0.02619437040907 0.54317350539831 0.64926807124724 39.098 > 121 124 K 0.52619437040907 0.54317350539831 0.64926807124724 39.098 > 121 125 K 0.22380562959093 0.45682649460169 0.39926807124724 39.098 > 125 126 K 0.72380562959093 0.45682649460169 0.39926807124724 39.098 > 125 127 K 0.22380562959093 0.45682649460169 0.89926807124724 39.098 > 125 128 K 0.72380562959093 0.45682649460169 0.89926807124724 39.098 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7195972 0.0000000 0.0000000 0.0000000 3.7571034 0.0000000 0.0000000 0.0000000 3.6163345 -------------------------- Born effective charges -------------------------- 1 P 2.4609453 0.0000000 0.0650973 0.0000000 2.7407327 0.0000000 0.1028212 0.0000000 2.5405928 2 P 2.4609453 0.0000000 -0.0650973 0.0000000 2.7407327 0.0000000 -0.1028212 0.0000000 2.5405928 3 P 2.4609453 0.0000000 -0.0650973 0.0000000 2.7407327 0.0000000 -0.1028212 0.0000000 2.5405928 4 P 2.4609453 0.0000000 0.0650973 0.0000000 2.7407327 0.0000000 0.1028212 0.0000000 2.5405928 5 S -1.0413330 0.0000000 -0.1911853 0.0000000 -1.0625881 0.0000000 -0.1535424 0.0000000 -2.5245904 6 S -1.0413330 0.0000000 0.1911853 0.0000000 -1.0625881 0.0000000 0.1535424 0.0000000 -2.5245904 7 S -1.0413330 0.0000000 0.1911853 0.0000000 -1.0625881 0.0000000 0.1535424 0.0000000 -2.5245904 8 S -1.0413330 0.0000000 -0.1911853 0.0000000 -1.0625881 0.0000000 -0.1535424 0.0000000 -2.5245904 9 S -2.3049764 0.0000000 0.5316907 0.0000000 -1.1950578 0.0000000 0.4382108 0.0000000 -1.3242085 10 S -2.3049764 0.0000000 -0.5316907 0.0000000 -1.1950578 0.0000000 -0.4382108 0.0000000 -1.3242085 11 S -2.3049764 0.0000000 -0.5316907 0.0000000 -1.1950578 0.0000000 -0.4382108 0.0000000 -1.3242085 12 S -2.3049764 0.0000000 0.5316907 0.0000000 -1.1950578 0.0000000 0.4382108 0.0000000 -1.3242085 13 S -1.3743846 0.4279466 -0.2641750 0.5361662 -2.0484637 0.3213810 -0.2314343 0.3129413 -1.1603981 14 S -1.3743846 0.4279466 0.2641750 0.5361662 -2.0484637 -0.3213810 0.2314343 -0.3129413 -1.1603981 15 S -1.3743846 -0.4279466 0.2641750 -0.5361662 -2.0484637 0.3213810 0.2314343 0.3129413 -1.1603981 16 S -1.3743846 -0.4279466 -0.2641750 -0.5361662 -2.0484637 -0.3213810 -0.2314343 -0.3129413 -1.1603981 17 S -1.3743846 0.4279466 -0.2641750 0.5361662 -2.0484637 0.3213810 -0.2314343 0.3129413 -1.1603981 18 S -1.3743846 0.4279466 0.2641750 0.5361662 -2.0484637 -0.3213810 0.2314343 -0.3129413 -1.1603981 19 S -1.3743846 -0.4279466 0.2641750 -0.5361662 -2.0484637 0.3213810 0.2314343 0.3129413 -1.1603981 20 S -1.3743846 -0.4279466 -0.2641750 -0.5361662 -2.0484637 -0.3213810 -0.2314343 -0.3129413 -1.1603981 21 K 1.4123535 0.0000000 -0.0244251 0.0000000 1.1407553 0.0000000 0.0525720 0.0000000 1.4556866 22 K 1.4123535 0.0000000 0.0244251 0.0000000 1.1407553 0.0000000 -0.0525720 0.0000000 1.4556866 23 K 1.4123535 0.0000000 0.0244251 0.0000000 1.1407553 0.0000000 -0.0525720 0.0000000 1.4556866 24 K 1.4123535 0.0000000 -0.0244251 0.0000000 1.1407553 0.0000000 0.0525720 0.0000000 1.4556866 25 K 1.1108899 0.1953663 0.0270108 0.0300414 1.2365427 -0.0505158 0.0950707 -0.0975371 1.0866579 26 K 1.1108899 0.1953663 -0.0270108 0.0300414 1.2365427 0.0505158 -0.0950707 0.0975371 1.0866579 27 K 1.1108899 -0.1953663 -0.0270108 -0.0300414 1.2365427 -0.0505158 -0.0950707 -0.0975371 1.0866579 28 K 1.1108899 -0.1953663 0.0270108 -0.0300414 1.2365427 0.0505158 0.0950707 0.0975371 1.0866579 29 K 1.1108899 0.1953663 0.0270108 0.0300414 1.2365427 -0.0505158 0.0950707 -0.0975371 1.0866579 30 K 1.1108899 0.1953663 -0.0270108 0.0300414 1.2365427 0.0505158 -0.0950707 0.0975371 1.0866579 31 K 1.1108899 -0.1953663 -0.0270108 -0.0300414 1.2365427 -0.0505158 -0.0950707 -0.0975371 1.0866579 32 K 1.1108899 -0.1953663 0.0270108 -0.0300414 1.2365427 0.0505158 0.0950707 0.0975371 1.0866579 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 04:02:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:02:33]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.966528470000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.150021020000001 Atomic positions (fractional): 1 P 0.72374246992621 0.25000000000000 0.98008716489267 30.974 2 P 0.77625753007379 0.75000000000000 0.48008716489267 30.974 3 P 0.22374246992621 0.25000000000000 0.51991283510733 30.974 4 P 0.27625753007379 0.75000000000000 0.01991283510733 30.974 5 S 0.69627117827823 0.25000000000000 0.75761940119941 32.065 6 S 0.80372882172177 0.75000000000000 0.25761940119941 32.065 7 S 0.19627117827823 0.25000000000000 0.74238059880059 32.065 8 S 0.30372882172177 0.75000000000000 0.24238059880059 32.065 9 S 0.51783761927980 0.25000000000000 0.08061096774508 32.065 10 S 0.98216238072020 0.75000000000000 0.58061096774509 32.065 11 S 0.01783761927980 0.25000000000000 0.41938903225491 32.065 12 S 0.48216238072020 0.75000000000000 0.91938903225491 32.065 13 S 0.83731691392928 0.08826925649463 0.03839771548914 32.065 14 S 0.66268308607072 0.91173074350537 0.53839771548914 32.065 15 S 0.33731691392928 0.41173074350537 0.46160228451086 32.065 16 S 0.16268308607072 0.58826925649463 0.96160228451086 32.065 17 S 0.16268308607072 0.91173074350537 0.96160228451086 32.065 18 S 0.33731691392928 0.08826925649463 0.46160228451086 32.065 19 S 0.66268308607072 0.58826925649463 0.53839771548914 32.065 20 S 0.83731691392928 0.41173074350537 0.03839771548914 32.065 21 K 0.64511922218332 0.25000000000000 0.41863129533413 39.098 22 K 0.85488077781668 0.75000000000000 0.91863129533413 39.098 23 K 0.14511922218332 0.25000000000000 0.08136870466587 39.098 24 K 0.35488077781668 0.75000000000000 0.58136870466587 39.098 25 K 0.44761125918187 0.04317350539831 0.79853614249448 39.098 26 K 0.05238874081813 0.95682649460169 0.29853614249448 39.098 27 K 0.94761125918187 0.45682649460169 0.70146385750552 39.098 28 K 0.55238874081813 0.54317350539831 0.20146385750552 39.098 29 K 0.55238874081813 0.95682649460169 0.20146385750552 39.098 30 K 0.94761125918187 0.04317350539831 0.70146385750552 39.098 31 K 0.05238874081813 0.54317350539831 0.29853614249448 39.098 32 K 0.44761125918187 0.45682649460169 0.79853614249448 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.933056940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.481694100000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.300042040000001 Atomic positions (fractional): 1 P 0.36187123496310 0.25000000000000 0.49004358244633 30.974 > 1 2 P 0.86187123496310 0.25000000000000 0.49004358244633 30.974 > 1 3 P 0.36187123496310 0.25000000000000 0.99004358244633 30.974 > 1 4 P 0.86187123496310 0.25000000000000 0.99004358244633 30.974 > 1 5 P 0.38812876503690 0.75000000000000 0.24004358244633 30.974 > 5 6 P 0.88812876503690 0.75000000000000 0.24004358244633 30.974 > 5 7 P 0.38812876503690 0.75000000000000 0.74004358244633 30.974 > 5 8 P 0.88812876503690 0.75000000000000 0.74004358244633 30.974 > 5 9 P 0.11187123496310 0.25000000000000 0.25995641755367 30.974 > 9 10 P 0.61187123496310 0.25000000000000 0.25995641755367 30.974 > 9 11 P 0.11187123496310 0.25000000000000 0.75995641755367 30.974 > 9 12 P 0.61187123496310 0.25000000000000 0.75995641755367 30.974 > 9 13 P 0.13812876503690 0.75000000000000 0.00995641755367 30.974 > 13 14 P 0.63812876503690 0.75000000000000 0.00995641755367 30.974 > 13 15 P 0.13812876503690 0.75000000000000 0.50995641755367 30.974 > 13 16 P 0.63812876503690 0.75000000000000 0.50995641755367 30.974 > 13 17 S 0.34813558913911 0.25000000000000 0.37880970059970 32.065 > 17 18 S 0.84813558913911 0.25000000000000 0.37880970059970 32.065 > 17 19 S 0.34813558913911 0.25000000000000 0.87880970059970 32.065 > 17 20 S 0.84813558913911 0.25000000000000 0.87880970059970 32.065 > 17 21 S 0.40186441086089 0.75000000000000 0.12880970059970 32.065 > 21 22 S 0.90186441086089 0.75000000000000 0.12880970059970 32.065 > 21 23 S 0.40186441086089 0.75000000000000 0.62880970059970 32.065 > 21 24 S 0.90186441086089 0.75000000000000 0.62880970059970 32.065 > 21 25 S 0.09813558913911 0.25000000000000 0.37119029940030 32.065 > 25 26 S 0.59813558913911 0.25000000000000 0.37119029940030 32.065 > 25 27 S 0.09813558913911 0.25000000000000 0.87119029940030 32.065 > 25 28 S 0.59813558913911 0.25000000000000 0.87119029940030 32.065 > 25 29 S 0.15186441086089 0.75000000000000 0.12119029940030 32.065 > 29 30 S 0.65186441086089 0.75000000000000 0.12119029940030 32.065 > 29 31 S 0.15186441086089 0.75000000000000 0.62119029940030 32.065 > 29 32 S 0.65186441086089 0.75000000000000 0.62119029940030 32.065 > 29 33 S 0.25891880963990 0.25000000000000 0.04030548387254 32.065 > 33 34 S 0.75891880963990 0.25000000000000 0.04030548387254 32.065 > 33 35 S 0.25891880963990 0.25000000000000 0.54030548387254 32.065 > 33 36 S 0.75891880963990 0.25000000000000 0.54030548387254 32.065 > 33 37 S 0.49108119036010 0.75000000000000 0.29030548387254 32.065 > 37 38 S 0.99108119036010 0.75000000000000 0.29030548387254 32.065 > 37 39 S 0.49108119036010 0.75000000000000 0.79030548387254 32.065 > 37 40 S 0.99108119036010 0.75000000000000 0.79030548387254 32.065 > 37 41 S 0.00891880963990 0.25000000000000 0.20969451612746 32.065 > 41 42 S 0.50891880963990 0.25000000000000 0.20969451612746 32.065 > 41 43 S 0.00891880963990 0.25000000000000 0.70969451612746 32.065 > 41 44 S 0.50891880963990 0.25000000000000 0.70969451612746 32.065 > 41 45 S 0.24108119036010 0.75000000000000 0.45969451612746 32.065 > 45 46 S 0.74108119036010 0.75000000000000 0.45969451612746 32.065 > 45 47 S 0.24108119036010 0.75000000000000 0.95969451612746 32.065 > 45 48 S 0.74108119036010 0.75000000000000 0.95969451612746 32.065 > 45 49 S 0.41865845696464 0.08826925649463 0.01919885774457 32.065 > 49 50 S 0.91865845696464 0.08826925649463 0.01919885774457 32.065 > 49 51 S 0.41865845696464 0.08826925649463 0.51919885774457 32.065 > 49 52 S 0.91865845696464 0.08826925649463 0.51919885774457 32.065 > 49 53 S 0.33134154303536 0.91173074350537 0.26919885774457 32.065 > 53 54 S 0.83134154303536 0.91173074350537 0.26919885774457 32.065 > 53 55 S 0.33134154303536 0.91173074350537 0.76919885774457 32.065 > 53 56 S 0.83134154303536 0.91173074350537 0.76919885774457 32.065 > 53 57 S 0.16865845696464 0.41173074350537 0.23080114225543 32.065 > 57 58 S 0.66865845696464 0.41173074350537 0.23080114225543 32.065 > 57 59 S 0.16865845696464 0.41173074350537 0.73080114225543 32.065 > 57 60 S 0.66865845696464 0.41173074350537 0.73080114225543 32.065 > 57 61 S 0.08134154303536 0.58826925649463 0.48080114225543 32.065 > 61 62 S 0.58134154303536 0.58826925649463 0.48080114225543 32.065 > 61 63 S 0.08134154303536 0.58826925649463 0.98080114225543 32.065 > 61 64 S 0.58134154303536 0.58826925649463 0.98080114225543 32.065 > 61 65 S 0.08134154303536 0.91173074350537 0.48080114225543 32.065 > 65 66 S 0.58134154303536 0.91173074350537 0.48080114225543 32.065 > 65 67 S 0.08134154303536 0.91173074350537 0.98080114225543 32.065 > 65 68 S 0.58134154303536 0.91173074350537 0.98080114225543 32.065 > 65 69 S 0.16865845696464 0.08826925649463 0.23080114225543 32.065 > 69 70 S 0.66865845696464 0.08826925649463 0.23080114225543 32.065 > 69 71 S 0.16865845696464 0.08826925649463 0.73080114225543 32.065 > 69 72 S 0.66865845696464 0.08826925649463 0.73080114225543 32.065 > 69 73 S 0.33134154303536 0.58826925649463 0.26919885774457 32.065 > 73 74 S 0.83134154303536 0.58826925649463 0.26919885774457 32.065 > 73 75 S 0.33134154303536 0.58826925649463 0.76919885774457 32.065 > 73 76 S 0.83134154303536 0.58826925649463 0.76919885774457 32.065 > 73 77 S 0.41865845696464 0.41173074350537 0.01919885774457 32.065 > 77 78 S 0.91865845696464 0.41173074350537 0.01919885774457 32.065 > 77 79 S 0.41865845696464 0.41173074350537 0.51919885774457 32.065 > 77 80 S 0.91865845696464 0.41173074350537 0.51919885774457 32.065 > 77 81 K 0.32255961109166 0.25000000000000 0.20931564766706 39.098 > 81 82 K 0.82255961109166 0.25000000000000 0.20931564766706 39.098 > 81 83 K 0.32255961109166 0.25000000000000 0.70931564766706 39.098 > 81 84 K 0.82255961109166 0.25000000000000 0.70931564766706 39.098 > 81 85 K 0.42744038890834 0.75000000000000 0.45931564766706 39.098 > 85 86 K 0.92744038890834 0.75000000000000 0.45931564766706 39.098 > 85 87 K 0.42744038890834 0.75000000000000 0.95931564766706 39.098 > 85 88 K 0.92744038890834 0.75000000000000 0.95931564766706 39.098 > 85 89 K 0.07255961109166 0.25000000000000 0.04068435233294 39.098 > 89 90 K 0.57255961109166 0.25000000000000 0.04068435233294 39.098 > 89 91 K 0.07255961109166 0.25000000000000 0.54068435233294 39.098 > 89 92 K 0.57255961109166 0.25000000000000 0.54068435233294 39.098 > 89 93 K 0.17744038890834 0.75000000000000 0.29068435233294 39.098 > 93 94 K 0.67744038890834 0.75000000000000 0.29068435233294 39.098 > 93 95 K 0.17744038890834 0.75000000000000 0.79068435233294 39.098 > 93 96 K 0.67744038890834 0.75000000000000 0.79068435233294 39.098 > 93 97 K 0.22380562959093 0.04317350539831 0.39926807124724 39.098 > 97 98 K 0.72380562959093 0.04317350539831 0.39926807124724 39.098 > 97 99 K 0.22380562959093 0.04317350539831 0.89926807124724 39.098 > 97 100 K 0.72380562959093 0.04317350539831 0.89926807124724 39.098 > 97 101 K 0.02619437040907 0.95682649460169 0.14926807124724 39.098 > 101 102 K 0.52619437040907 0.95682649460169 0.14926807124724 39.098 > 101 103 K 0.02619437040907 0.95682649460169 0.64926807124724 39.098 > 101 104 K 0.52619437040907 0.95682649460169 0.64926807124724 39.098 > 101 105 K 0.47380562959093 0.45682649460169 0.35073192875276 39.098 > 105 106 K 0.97380562959093 0.45682649460169 0.35073192875276 39.098 > 105 107 K 0.47380562959093 0.45682649460169 0.85073192875276 39.098 > 105 108 K 0.97380562959093 0.45682649460169 0.85073192875276 39.098 > 105 109 K 0.27619437040907 0.54317350539831 0.10073192875276 39.098 > 109 110 K 0.77619437040907 0.54317350539831 0.10073192875276 39.098 > 109 111 K 0.27619437040907 0.54317350539831 0.60073192875276 39.098 > 109 112 K 0.77619437040907 0.54317350539831 0.60073192875276 39.098 > 109 113 K 0.27619437040907 0.95682649460169 0.10073192875276 39.098 > 113 114 K 0.77619437040907 0.95682649460169 0.10073192875276 39.098 > 113 115 K 0.27619437040907 0.95682649460169 0.60073192875276 39.098 > 113 116 K 0.77619437040907 0.95682649460169 0.60073192875276 39.098 > 113 117 K 0.47380562959093 0.04317350539831 0.35073192875276 39.098 > 117 118 K 0.97380562959093 0.04317350539831 0.35073192875276 39.098 > 117 119 K 0.47380562959093 0.04317350539831 0.85073192875276 39.098 > 117 120 K 0.97380562959093 0.04317350539831 0.85073192875276 39.098 > 117 121 K 0.02619437040907 0.54317350539831 0.14926807124724 39.098 > 121 122 K 0.52619437040907 0.54317350539831 0.14926807124724 39.098 > 121 123 K 0.02619437040907 0.54317350539831 0.64926807124724 39.098 > 121 124 K 0.52619437040907 0.54317350539831 0.64926807124724 39.098 > 121 125 K 0.22380562959093 0.45682649460169 0.39926807124724 39.098 > 125 126 K 0.72380562959093 0.45682649460169 0.39926807124724 39.098 > 125 127 K 0.22380562959093 0.45682649460169 0.89926807124724 39.098 > 125 128 K 0.72380562959093 0.45682649460169 0.89926807124724 39.098 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7195972 0.0000000 0.0000000 0.0000000 3.7571034 0.0000000 0.0000000 0.0000000 3.6163345 -------------------------- Born effective charges -------------------------- 1 P 2.4609453 0.0000000 0.0650973 0.0000000 2.7407327 0.0000000 0.1028212 0.0000000 2.5405928 2 P 2.4609453 0.0000000 -0.0650973 0.0000000 2.7407327 0.0000000 -0.1028212 0.0000000 2.5405928 3 P 2.4609453 0.0000000 -0.0650973 0.0000000 2.7407327 0.0000000 -0.1028212 0.0000000 2.5405928 4 P 2.4609453 0.0000000 0.0650973 0.0000000 2.7407327 0.0000000 0.1028212 0.0000000 2.5405928 5 S -1.0413330 0.0000000 -0.1911853 0.0000000 -1.0625881 0.0000000 -0.1535424 0.0000000 -2.5245904 6 S -1.0413330 0.0000000 0.1911853 0.0000000 -1.0625881 0.0000000 0.1535424 0.0000000 -2.5245904 7 S -1.0413330 0.0000000 0.1911853 0.0000000 -1.0625881 0.0000000 0.1535424 0.0000000 -2.5245904 8 S -1.0413330 0.0000000 -0.1911853 0.0000000 -1.0625881 0.0000000 -0.1535424 0.0000000 -2.5245904 9 S -2.3049764 0.0000000 0.5316907 0.0000000 -1.1950578 0.0000000 0.4382108 0.0000000 -1.3242085 10 S -2.3049764 0.0000000 -0.5316907 0.0000000 -1.1950578 0.0000000 -0.4382108 0.0000000 -1.3242085 11 S -2.3049764 0.0000000 -0.5316907 0.0000000 -1.1950578 0.0000000 -0.4382108 0.0000000 -1.3242085 12 S -2.3049764 0.0000000 0.5316907 0.0000000 -1.1950578 0.0000000 0.4382108 0.0000000 -1.3242085 13 S -1.3743846 0.4279466 -0.2641750 0.5361662 -2.0484637 0.3213810 -0.2314343 0.3129413 -1.1603981 14 S -1.3743846 0.4279466 0.2641750 0.5361662 -2.0484637 -0.3213810 0.2314343 -0.3129413 -1.1603981 15 S -1.3743846 -0.4279466 0.2641750 -0.5361662 -2.0484637 0.3213810 0.2314343 0.3129413 -1.1603981 16 S -1.3743846 -0.4279466 -0.2641750 -0.5361662 -2.0484637 -0.3213810 -0.2314343 -0.3129413 -1.1603981 17 S -1.3743846 0.4279466 -0.2641750 0.5361662 -2.0484637 0.3213810 -0.2314343 0.3129413 -1.1603981 18 S -1.3743846 0.4279466 0.2641750 0.5361662 -2.0484637 -0.3213810 0.2314343 -0.3129413 -1.1603981 19 S -1.3743846 -0.4279466 0.2641750 -0.5361662 -2.0484637 0.3213810 0.2314343 0.3129413 -1.1603981 20 S -1.3743846 -0.4279466 -0.2641750 -0.5361662 -2.0484637 -0.3213810 -0.2314343 -0.3129413 -1.1603981 21 K 1.4123535 0.0000000 -0.0244251 0.0000000 1.1407553 0.0000000 0.0525720 0.0000000 1.4556866 22 K 1.4123535 0.0000000 0.0244251 0.0000000 1.1407553 0.0000000 -0.0525720 0.0000000 1.4556866 23 K 1.4123535 0.0000000 0.0244251 0.0000000 1.1407553 0.0000000 -0.0525720 0.0000000 1.4556866 24 K 1.4123535 0.0000000 -0.0244251 0.0000000 1.1407553 0.0000000 0.0525720 0.0000000 1.4556866 25 K 1.1108899 0.1953663 0.0270108 0.0300414 1.2365427 -0.0505158 0.0950707 -0.0975371 1.0866579 26 K 1.1108899 0.1953663 -0.0270108 0.0300414 1.2365427 0.0505158 -0.0950707 0.0975371 1.0866579 27 K 1.1108899 -0.1953663 -0.0270108 -0.0300414 1.2365427 -0.0505158 -0.0950707 -0.0975371 1.0866579 28 K 1.1108899 -0.1953663 0.0270108 -0.0300414 1.2365427 0.0505158 0.0950707 0.0975371 1.0866579 29 K 1.1108899 0.1953663 0.0270108 0.0300414 1.2365427 -0.0505158 0.0950707 -0.0975371 1.0866579 30 K 1.1108899 0.1953663 -0.0270108 0.0300414 1.2365427 0.0505158 -0.0950707 0.0975371 1.0866579 31 K 1.1108899 -0.1953663 -0.0270108 -0.0300414 1.2365427 -0.0505158 -0.0950707 -0.0975371 1.0866579 32 K 1.1108899 -0.1953663 0.0270108 -0.0300414 1.2365427 0.0505158 0.0950707 0.0975371 1.0866579 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 281, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.981 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.876 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 7.613 ( 0.000 0.000 0.000) 0.000 7.630 ( 0.000 0.000 0.000) 0.000 7.693 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.704 ( 0.000 0.000 0.000) 0.000 7.711 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 7.805 ( 0.000 0.000 0.000) 0.000 7.855 ( 0.000 0.000 0.000) 0.000 7.864 ( 0.000 0.000 0.000) 0.000 12.209 ( 0.000 0.000 0.000) 0.000 12.215 ( 0.000 0.000 0.000) 0.000 12.221 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 0.000) 0.000 15.671 ( 0.000 0.000 0.000) 0.000 15.712 ( 0.000 0.000 0.000) 0.000 15.828 ( 0.000 0.000 0.000) 0.000 15.857 ( 0.000 0.000 0.000) 0.000 15.941 ( 0.000 0.000 0.000) 0.000 15.981 ( 0.000 0.000 0.000) 0.000 16.044 ( 0.000 0.000 0.000) 0.000 16.103 ( 0.000 0.000 0.000) 0.000 16.246 ( 0.000 0.000 0.000) 0.000 16.467 ( 0.000 0.000 0.000) 0.000 16.515 ( 0.000 0.000 0.000) 0.000 16.603 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 20.965 0.000 0.000) 20.965 0.449 ( 23.133 0.000 0.000) 23.133 0.708 ( 37.076 0.000 0.000) 37.076 1.167 ( -0.980 0.000 0.000) 0.980 1.263 ( 1.704 0.000 0.000) 1.704 1.523 ( -3.595 0.000 0.000) 3.595 1.601 ( -2.008 0.000 0.000) 2.008 1.631 ( 8.278 0.000 0.000) 8.278 1.708 ( -0.327 0.000 0.000) 0.327 1.785 ( 0.564 0.000 0.000) 0.564 1.787 ( 3.672 0.000 0.000) 3.672 1.798 ( -4.138 0.000 0.000) 4.138 1.857 ( -6.297 0.000 0.000) 6.297 2.039 ( 4.027 0.000 0.000) 4.027 2.105 ( 2.964 0.000 0.000) 2.964 2.128 ( -12.209 0.000 0.000) 12.209 2.141 ( 6.807 0.000 0.000) 6.807 2.215 ( -2.449 0.000 0.000) 2.449 2.296 ( 7.287 0.000 0.000) 7.287 2.411 ( 0.514 0.000 0.000) 0.514 2.484 ( 5.182 0.000 0.000) 5.182 2.564 ( -2.527 0.000 0.000) 2.527 2.651 ( -1.226 0.000 0.000) 1.226 2.653 ( -4.024 0.000 0.000) 4.024 2.666 ( 2.877 0.000 0.000) 2.877 2.735 ( 2.391 0.000 0.000) 2.391 2.827 ( 0.845 0.000 0.000) 0.845 2.877 ( -2.555 0.000 0.000) 2.555 3.005 ( -4.011 0.000 0.000) 4.011 3.006 ( 9.923 0.000 0.000) 9.923 3.012 ( -6.793 0.000 0.000) 6.793 3.070 ( 1.343 0.000 0.000) 1.343 3.099 ( -2.995 0.000 0.000) 2.995 3.135 ( 0.797 0.000 0.000) 0.797 3.183 ( -2.249 0.000 0.000) 2.249 3.286 ( -5.642 0.000 0.000) 5.642 3.286 ( 4.867 0.000 0.000) 4.867 3.305 ( -0.648 0.000 0.000) 0.648 3.364 ( -1.780 0.000 0.000) 1.780 3.429 ( 0.340 0.000 0.000) 0.340 3.481 ( 2.717 0.000 0.000) 2.717 3.673 ( 0.151 0.000 0.000) 0.151 3.683 ( 0.514 0.000 0.000) 0.514 3.699 ( -0.171 0.000 0.000) 0.171 3.712 ( -0.768 0.000 0.000) 0.768 3.733 ( -2.537 0.000 0.000) 2.537 3.848 ( -1.356 0.000 0.000) 1.356 3.906 ( -1.813 0.000 0.000) 1.813 3.915 ( -2.953 0.000 0.000) 2.953 4.044 ( -0.825 0.000 0.000) 0.825 4.052 ( -6.036 0.000 0.000) 6.036 4.132 ( 2.423 0.000 0.000) 2.423 4.207 ( -2.380 0.000 0.000) 2.380 4.231 ( 0.161 0.000 0.000) 0.161 4.366 ( 6.441 0.000 0.000) 6.441 4.372 ( 5.744 0.000 0.000) 5.744 4.554 ( -0.736 0.000 0.000) 0.736 4.650 ( 0.678 0.000 0.000) 0.678 4.655 ( -2.209 0.000 0.000) 2.209 5.110 ( -6.057 0.000 0.000) 6.057 5.844 ( 1.678 0.000 0.000) 1.678 5.887 ( 1.116 0.000 0.000) 1.116 5.890 ( 1.377 0.000 0.000) 1.377 5.981 ( 1.574 0.000 0.000) 1.574 6.010 ( 1.508 0.000 0.000) 1.508 6.048 ( -0.917 0.000 0.000) 0.917 6.057 ( -1.241 0.000 0.000) 1.241 6.077 ( -1.596 0.000 0.000) 1.596 7.625 ( -0.448 0.000 0.000) 0.448 7.635 ( -0.467 0.000 0.000) 0.467 7.709 ( 0.602 0.000 0.000) 0.602 7.710 ( 0.547 0.000 0.000) 0.547 7.710 ( -1.058 0.000 0.000) 1.058 7.720 ( 0.867 0.000 0.000) 0.867 7.729 ( -1.163 0.000 0.000) 1.163 7.734 ( 0.278 0.000 0.000) 0.278 7.782 ( 0.885 0.000 0.000) 0.885 7.800 ( -0.417 0.000 0.000) 0.417 7.857 ( 0.035 0.000 0.000) 0.035 7.857 ( -0.739 0.000 0.000) 0.739 12.208 ( 0.010 0.000 0.000) 0.010 12.218 ( -0.138 0.000 0.000) 0.138 12.224 ( 0.229 0.000 0.000) 0.229 12.241 ( -0.023 0.000 0.000) 0.023 15.687 ( 1.591 0.000 0.000) 1.591 15.816 ( -0.825 0.000 0.000) 0.825 15.860 ( -0.295 0.000 0.000) 0.295 15.904 ( -2.738 0.000 0.000) 2.738 15.983 ( 0.294 0.000 0.000) 0.294 16.005 ( 1.371 0.000 0.000) 1.371 16.032 ( -1.013 0.000 0.000) 1.013 16.089 ( -1.430 0.000 0.000) 1.430 16.485 ( 1.863 0.000 0.000) 1.863 16.541 ( 2.572 0.000 0.000) 2.572 16.601 ( -0.239 0.000 0.000) 0.239 16.740 ( -1.147 0.000 0.000) 1.147 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 20.614 0.000 0.000) 20.614 0.835 ( 17.554 0.000 0.000) 17.554 1.146 ( -1.775 0.000 0.000) 1.775 1.311 ( 3.646 0.000 0.000) 3.646 1.348 ( 28.936 0.000 0.000) 28.936 1.476 ( -0.122 0.000 0.000) 0.122 1.517 ( -15.715 0.000 0.000) 15.715 1.545 ( -4.263 0.000 0.000) 4.263 1.689 ( -2.641 0.000 0.000) 2.641 1.788 ( -0.354 0.000 0.000) 0.354 1.807 ( 7.980 0.000 0.000) 7.980 1.865 ( 4.801 0.000 0.000) 4.801 1.885 ( -11.358 0.000 0.000) 11.358 1.924 ( 4.444 0.000 0.000) 4.444 2.126 ( 3.186 0.000 0.000) 3.186 2.182 ( 5.339 0.000 0.000) 5.339 2.201 ( 1.171 0.000 0.000) 1.171 2.256 ( 3.731 0.000 0.000) 3.731 2.362 ( 2.029 0.000 0.000) 2.029 2.440 ( 0.960 0.000 0.000) 0.960 2.443 ( -10.990 0.000 0.000) 10.990 2.576 ( 1.948 0.000 0.000) 1.948 2.587 ( -1.424 0.000 0.000) 1.424 2.639 ( 1.869 0.000 0.000) 1.869 2.740 ( -4.152 0.000 0.000) 4.152 2.747 ( 4.825 0.000 0.000) 4.825 2.849 ( 1.610 0.000 0.000) 1.610 2.852 ( -8.250 0.000 0.000) 8.250 2.872 ( 3.180 0.000 0.000) 3.180 2.921 ( -5.224 0.000 0.000) 5.224 3.006 ( -2.905 0.000 0.000) 2.905 3.112 ( -4.338 0.000 0.000) 4.338 3.113 ( 3.391 0.000 0.000) 3.391 3.175 ( 2.592 0.000 0.000) 2.592 3.197 ( 5.785 0.000 0.000) 5.785 3.203 ( -1.897 0.000 0.000) 1.897 3.283 ( -1.940 0.000 0.000) 1.940 3.300 ( -4.843 0.000 0.000) 4.843 3.366 ( 3.788 0.000 0.000) 3.788 3.440 ( 0.554 0.000 0.000) 0.554 3.541 ( 3.474 0.000 0.000) 3.474 3.668 ( -0.938 0.000 0.000) 0.938 3.671 ( -3.807 0.000 0.000) 3.807 3.684 ( -1.465 0.000 0.000) 1.465 3.709 ( 2.737 0.000 0.000) 2.737 3.721 ( 2.407 0.000 0.000) 2.407 3.822 ( -1.154 0.000 0.000) 1.154 3.852 ( -3.329 0.000 0.000) 3.329 3.858 ( -3.277 0.000 0.000) 3.277 3.929 ( -6.933 0.000 0.000) 6.933 4.054 ( 1.852 0.000 0.000) 1.852 4.159 ( -2.907 0.000 0.000) 2.907 4.186 ( 3.001 0.000 0.000) 3.001 4.237 ( 0.246 0.000 0.000) 0.246 4.462 ( 3.813 0.000 0.000) 3.813 4.479 ( 4.514 0.000 0.000) 4.514 4.541 ( -0.411 0.000 0.000) 0.411 4.602 ( -3.193 0.000 0.000) 3.193 4.682 ( 3.523 0.000 0.000) 3.523 4.964 ( -9.021 0.000 0.000) 9.021 5.885 ( 2.522 0.000 0.000) 2.522 5.913 ( 1.431 0.000 0.000) 1.431 5.927 ( 2.501 0.000 0.000) 2.501 6.014 ( 1.625 0.000 0.000) 1.625 6.025 ( -1.997 0.000 0.000) 1.997 6.026 ( -1.382 0.000 0.000) 1.382 6.036 ( 0.972 0.000 0.000) 0.972 6.038 ( -2.304 0.000 0.000) 2.304 7.619 ( -0.095 0.000 0.000) 0.095 7.628 ( -0.348 0.000 0.000) 0.348 7.691 ( -0.857 0.000 0.000) 0.857 7.697 ( -1.152 0.000 0.000) 1.152 7.722 ( 0.687 0.000 0.000) 0.687 7.732 ( 0.638 0.000 0.000) 0.638 7.735 ( 0.474 0.000 0.000) 0.474 7.737 ( 0.126 0.000 0.000) 0.126 7.796 ( 0.302 0.000 0.000) 0.302 7.800 ( 1.227 0.000 0.000) 1.227 7.838 ( -1.242 0.000 0.000) 1.242 7.851 ( -0.797 0.000 0.000) 0.797 12.210 ( 0.159 0.000 0.000) 0.159 12.216 ( -0.127 0.000 0.000) 0.127 12.228 ( 0.267 0.000 0.000) 0.267 12.239 ( -0.228 0.000 0.000) 0.228 15.725 ( 2.403 0.000 0.000) 2.403 15.806 ( -0.370 0.000 0.000) 0.370 15.836 ( -2.085 0.000 0.000) 2.085 15.857 ( -2.237 0.000 0.000) 2.237 15.994 ( 0.937 0.000 0.000) 0.937 16.021 ( -0.025 0.000 0.000) 0.025 16.022 ( 0.490 0.000 0.000) 0.490 16.055 ( -2.020 0.000 0.000) 2.020 16.527 ( 2.436 0.000 0.000) 2.436 16.592 ( -0.834 0.000 0.000) 0.834 16.600 ( 3.442 0.000 0.000) 3.442 16.709 ( -2.144 0.000 0.000) 2.144 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -7.477 0.000 0.000) 7.477 1.070 ( 7.477 0.000 0.000) 7.477 1.153 ( -19.647 0.000 0.000) 19.647 1.153 ( 19.647 0.000 0.000) 19.647 1.411 ( -6.888 0.000 0.000) 6.888 1.411 ( 6.888 0.000 0.000) 6.888 1.573 ( -7.565 0.000 0.000) 7.565 1.573 ( 7.565 0.000 0.000) 7.565 1.785 ( -0.803 0.000 0.000) 0.803 1.785 ( 0.803 0.000 0.000) 0.803 1.790 ( -11.374 0.000 0.000) 11.374 1.790 ( 11.374 0.000 0.000) 11.374 1.970 ( -2.083 0.000 0.000) 2.083 1.970 ( 2.083 0.000 0.000) 2.083 2.179 ( -8.248 0.000 0.000) 8.248 2.179 ( 8.248 0.000 0.000) 8.248 2.249 ( -3.115 0.000 0.000) 3.115 2.249 ( 3.115 0.000 0.000) 3.115 2.322 ( -5.624 0.000 0.000) 5.624 2.322 ( 5.624 0.000 0.000) 5.624 2.520 ( -6.808 0.000 0.000) 6.808 2.520 ( 6.808 0.000 0.000) 6.808 2.636 ( -5.630 0.000 0.000) 5.630 2.636 ( 5.630 0.000 0.000) 5.630 2.724 ( -6.029 0.000 0.000) 6.029 2.724 ( 6.029 0.000 0.000) 6.029 2.832 ( -4.393 0.000 0.000) 4.393 2.832 ( 4.393 0.000 0.000) 4.393 2.886 ( -2.000 0.000 0.000) 2.000 2.886 ( 2.000 0.000 0.000) 2.000 3.024 ( -4.454 0.000 0.000) 4.454 3.024 ( 4.454 0.000 0.000) 4.454 3.193 ( -4.382 0.000 0.000) 4.382 3.193 ( 4.382 0.000 0.000) 4.382 3.225 ( -1.840 0.000 0.000) 1.840 3.225 ( 1.840 0.000 0.000) 1.840 3.234 ( -2.241 0.000 0.000) 2.241 3.234 ( 2.241 0.000 0.000) 2.241 3.429 ( -2.293 0.000 0.000) 2.293 3.429 ( 2.293 0.000 0.000) 2.293 3.604 ( -3.372 0.000 0.000) 3.372 3.604 ( 3.372 0.000 0.000) 3.372 3.660 ( -0.540 0.000 0.000) 0.540 3.660 ( 0.540 0.000 0.000) 0.540 3.787 ( -4.114 0.000 0.000) 4.114 3.787 ( 4.114 0.000 0.000) 4.114 3.789 ( -4.968 0.000 0.000) 4.968 3.789 ( 4.968 0.000 0.000) 4.968 3.823 ( -2.255 0.000 0.000) 2.255 3.823 ( 2.255 0.000 0.000) 2.255 4.102 ( -3.021 0.000 0.000) 3.021 4.102 ( 3.021 0.000 0.000) 3.021 4.229 ( -1.354 0.000 0.000) 1.354 4.229 ( 1.354 0.000 0.000) 1.354 4.509 ( -0.965 0.000 0.000) 0.965 4.509 ( 0.965 0.000 0.000) 0.965 4.552 ( -1.770 0.000 0.000) 1.770 4.552 ( 1.770 0.000 0.000) 1.770 4.797 ( -8.314 0.000 0.000) 8.314 4.797 ( 8.314 0.000 0.000) 8.314 5.923 ( -0.945 0.000 0.000) 0.945 5.923 ( 0.945 0.000 0.000) 0.945 5.977 ( -2.724 0.000 0.000) 2.724 5.977 ( 2.724 0.000 0.000) 2.724 6.009 ( -0.180 0.000 0.000) 0.180 6.009 ( 0.180 0.000 0.000) 0.180 6.040 ( -0.652 0.000 0.000) 0.652 6.040 ( 0.652 0.000 0.000) 0.652 7.622 ( -0.294 0.000 0.000) 0.294 7.622 ( 0.294 0.000 0.000) 0.294 7.684 ( -0.149 0.000 0.000) 0.149 7.684 ( 0.149 0.000 0.000) 0.149 7.733 ( -0.494 0.000 0.000) 0.494 7.733 ( 0.494 0.000 0.000) 0.494 7.738 ( -0.086 0.000 0.000) 0.086 7.738 ( 0.086 0.000 0.000) 0.086 7.813 ( -1.324 0.000 0.000) 1.324 7.813 ( 1.324 0.000 0.000) 1.324 7.828 ( -1.548 0.000 0.000) 1.548 7.828 ( 1.548 0.000 0.000) 1.548 12.213 ( -0.163 0.000 0.000) 0.163 12.213 ( 0.163 0.000 0.000) 0.163 12.234 ( -0.312 0.000 0.000) 0.312 12.234 ( 0.312 0.000 0.000) 0.312 15.774 ( -2.760 0.000 0.000) 2.760 15.774 ( 2.760 0.000 0.000) 2.760 15.825 ( -1.016 0.000 0.000) 1.016 15.825 ( 1.016 0.000 0.000) 1.016 16.019 ( -1.712 0.000 0.000) 1.712 16.019 ( 1.712 0.000 0.000) 1.712 16.025 ( -0.173 0.000 0.000) 0.173 16.025 ( 0.173 0.000 0.000) 0.173 16.568 ( -1.796 0.000 0.000) 1.796 16.568 ( 1.796 0.000 0.000) 1.796 16.661 ( -3.010 0.000 0.000) 3.010 16.661 ( 3.010 0.000 0.000) 3.010 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 20.617 0.000) 20.617 0.454 ( 0.000 23.593 0.000) 23.593 0.737 ( 0.000 36.682 0.000) 36.682 1.232 ( 0.000 5.248 0.000) 5.248 1.346 ( 0.000 9.430 0.000) 9.430 1.475 ( 0.000 -12.685 0.000) 12.685 1.491 ( 0.000 -2.160 0.000) 2.160 1.584 ( 0.000 0.443 0.000) 0.443 1.683 ( 0.000 -11.615 0.000) 11.615 1.692 ( 0.000 -6.192 0.000) 6.192 1.858 ( 0.000 -3.636 0.000) 3.636 1.925 ( 0.000 10.197 0.000) 10.197 1.972 ( 0.000 -1.537 0.000) 1.537 2.080 ( 0.000 -2.116 0.000) 2.116 2.085 ( 0.000 1.533 0.000) 1.533 2.126 ( 0.000 0.128 0.000) 0.128 2.168 ( 0.000 -5.184 0.000) 5.184 2.287 ( 0.000 12.900 0.000) 12.900 2.328 ( 0.000 2.472 0.000) 2.472 2.372 ( 0.000 -3.256 0.000) 3.256 2.419 ( 0.000 -2.391 0.000) 2.391 2.580 ( 0.000 0.435 0.000) 0.435 2.637 ( 0.000 -1.224 0.000) 1.224 2.638 ( 0.000 1.179 0.000) 1.179 2.772 ( 0.000 5.667 0.000) 5.667 2.781 ( 0.000 -11.156 0.000) 11.156 2.874 ( 0.000 3.469 0.000) 3.469 2.879 ( 0.000 4.680 0.000) 4.680 2.887 ( 0.000 5.739 0.000) 5.739 3.041 ( 0.000 -0.278 0.000) 0.278 3.048 ( 0.000 -3.320 0.000) 3.320 3.085 ( 0.000 -4.706 0.000) 4.706 3.100 ( 0.000 2.691 0.000) 2.691 3.127 ( 0.000 -4.404 0.000) 4.404 3.216 ( 0.000 1.565 0.000) 1.565 3.328 ( 0.000 -4.270 0.000) 4.270 3.334 ( 0.000 -3.142 0.000) 3.142 3.341 ( 0.000 2.110 0.000) 2.110 3.346 ( 0.000 -1.283 0.000) 1.283 3.396 ( 0.000 -1.985 0.000) 1.985 3.410 ( 0.000 -5.114 0.000) 5.114 3.521 ( 0.000 -6.757 0.000) 6.757 3.591 ( 0.000 -4.867 0.000) 4.867 3.632 ( 0.000 -5.501 0.000) 5.501 3.729 ( 0.000 1.167 0.000) 1.167 3.807 ( 0.000 1.560 0.000) 1.560 3.809 ( 0.000 3.644 0.000) 3.644 3.900 ( 0.000 -1.038 0.000) 1.038 3.904 ( 0.000 3.603 0.000) 3.603 4.024 ( 0.000 -2.339 0.000) 2.339 4.046 ( 0.000 4.222 0.000) 4.222 4.118 ( 0.000 -0.624 0.000) 0.624 4.199 ( 0.000 -1.819 0.000) 1.819 4.217 ( 0.000 7.668 0.000) 7.668 4.256 ( 0.000 -0.730 0.000) 0.730 4.312 ( 0.000 2.147 0.000) 2.147 4.625 ( 0.000 -1.860 0.000) 1.860 4.656 ( 0.000 -2.094 0.000) 2.094 4.745 ( 0.000 7.206 0.000) 7.206 5.120 ( 0.000 -3.060 0.000) 3.060 5.845 ( 0.000 1.642 0.000) 1.642 5.874 ( 0.000 -0.185 0.000) 0.185 5.875 ( 0.000 0.452 0.000) 0.452 5.938 ( 0.000 -2.238 0.000) 2.238 5.994 ( 0.000 0.052 0.000) 0.052 6.049 ( 0.000 -0.880 0.000) 0.880 6.078 ( 0.000 0.872 0.000) 0.872 6.103 ( 0.000 0.723 0.000) 0.723 7.624 ( 0.000 1.137 0.000) 1.137 7.651 ( 0.000 2.070 0.000) 2.070 7.693 ( 0.000 -0.000 0.000) 0.000 7.698 ( 0.000 -0.130 0.000) 0.130 7.706 ( 0.000 -0.426 0.000) 0.426 7.717 ( 0.000 -0.625 0.000) 0.625 7.741 ( 0.000 1.307 0.000) 1.307 7.741 ( 0.000 -2.140 0.000) 2.140 7.804 ( 0.000 -0.146 0.000) 0.146 7.832 ( 0.000 1.350 0.000) 1.350 7.833 ( 0.000 -2.186 0.000) 2.186 7.866 ( 0.000 0.090 0.000) 0.090 12.209 ( 0.000 0.039 0.000) 0.039 12.217 ( 0.000 0.236 0.000) 0.236 12.219 ( 0.000 -0.221 0.000) 0.221 12.238 ( 0.000 -0.266 0.000) 0.266 15.685 ( 0.000 1.268 0.000) 1.268 15.714 ( 0.000 0.144 0.000) 0.144 15.872 ( 0.000 1.514 0.000) 1.514 15.883 ( 0.000 5.472 0.000) 5.472 15.957 ( 0.000 1.729 0.000) 1.729 16.024 ( 0.000 -2.067 0.000) 2.067 16.126 ( 0.000 2.007 0.000) 2.007 16.205 ( 0.000 -3.975 0.000) 3.975 16.451 ( 0.000 -1.652 0.000) 1.652 16.469 ( 0.000 -4.385 0.000) 4.385 16.632 ( 0.000 2.743 0.000) 2.743 16.836 ( 0.000 -2.343 0.000) 2.343 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 14.855 14.568 0.000) 20.806 0.580 ( 14.985 12.495 0.000) 19.511 0.976 ( 18.030 21.980 0.000) 28.429 1.236 ( 0.289 6.387 0.000) 6.394 1.403 ( 6.789 11.859 0.000) 13.665 1.425 ( -2.642 -5.696 0.000) 6.279 1.546 ( 3.383 -8.373 0.000) 9.031 1.623 ( 2.589 -0.943 0.000) 2.756 1.627 ( -5.610 -10.729 0.000) 12.107 1.723 ( 2.847 -4.654 0.000) 5.456 1.850 ( -4.894 2.813 0.000) 5.645 1.867 ( -7.848 1.412 0.000) 7.974 1.888 ( 0.550 7.513 0.000) 7.533 2.004 ( -4.290 0.571 0.000) 4.327 2.067 ( 6.424 -1.539 0.000) 6.605 2.170 ( -0.651 -3.686 0.000) 3.743 2.199 ( 1.290 0.820 0.000) 1.528 2.237 ( -2.780 5.440 0.000) 6.109 2.365 ( 1.244 6.338 0.000) 6.459 2.406 ( 1.084 -2.732 0.000) 2.939 2.461 ( 6.140 1.249 0.000) 6.266 2.551 ( -3.373 0.150 0.000) 3.376 2.591 ( -1.053 -4.596 0.000) 4.715 2.636 ( -1.083 -0.139 0.000) 1.092 2.736 ( -3.500 5.403 0.000) 6.437 2.773 ( -0.619 -9.852 0.000) 9.872 2.808 ( 0.191 4.391 0.000) 4.396 2.888 ( 0.834 4.179 0.000) 4.261 2.991 ( -4.763 -1.256 0.000) 4.926 3.028 ( -2.743 1.416 0.000) 3.087 3.046 ( 6.816 4.282 0.000) 8.049 3.080 ( -0.451 -6.801 0.000) 6.816 3.097 ( 0.469 3.339 0.000) 3.372 3.145 ( -1.844 -0.247 0.000) 1.860 3.160 ( -4.745 -0.106 0.000) 4.746 3.210 ( 3.147 -2.754 0.000) 4.182 3.265 ( -3.756 -1.728 0.000) 4.135 3.343 ( -1.016 -0.324 0.000) 1.066 3.345 ( -0.106 -2.056 0.000) 2.058 3.410 ( 1.440 -0.386 0.000) 1.491 3.483 ( 4.361 -1.726 0.000) 4.690 3.530 ( 0.859 -7.043 0.000) 7.095 3.581 ( -1.387 -4.770 0.000) 4.968 3.635 ( 1.064 -3.955 0.000) 4.095 3.798 ( -0.862 2.714 0.000) 2.848 3.807 ( -0.598 3.057 0.000) 3.115 3.894 ( 0.212 2.591 0.000) 2.600 3.902 ( -0.732 2.273 0.000) 2.388 3.941 ( 4.424 -6.688 0.000) 8.019 4.010 ( -2.422 6.188 0.000) 6.645 4.047 ( 2.363 -1.910 0.000) 3.038 4.152 ( 1.357 -3.818 0.000) 4.053 4.160 ( -3.165 4.538 0.000) 5.533 4.219 ( -1.965 -0.971 0.000) 2.192 4.311 ( 9.267 -3.265 0.000) 9.826 4.379 ( 4.514 0.958 0.000) 4.614 4.615 ( -1.216 -2.426 0.000) 2.714 4.652 ( 0.009 -1.136 0.000) 1.136 4.680 ( -5.423 8.697 0.000) 10.249 5.063 ( -6.006 -3.864 0.000) 7.142 5.861 ( 1.596 1.600 0.000) 2.260 5.881 ( 0.836 -0.440 0.000) 0.945 5.885 ( 1.250 0.013 0.000) 1.250 5.950 ( 1.065 -2.551 0.000) 2.764 5.992 ( 0.337 -0.719 0.000) 0.794 6.045 ( -0.456 -0.794 0.000) 0.916 6.066 ( -1.172 0.971 0.000) 1.522 6.092 ( -1.157 0.927 0.000) 1.483 7.624 ( -0.097 0.138 0.000) 0.169 7.644 ( -0.598 1.911 0.000) 2.002 7.692 ( -0.155 -0.766 0.000) 0.781 7.705 ( -0.895 -0.388 0.000) 0.975 7.710 ( 0.862 -0.349 0.000) 0.930 7.713 ( 0.360 -0.612 0.000) 0.710 7.750 ( 0.798 1.437 0.000) 1.644 7.754 ( 0.960 -0.043 0.000) 0.961 7.770 ( -2.123 1.301 0.000) 2.490 7.802 ( -0.127 0.126 0.000) 0.179 7.834 ( -0.022 -2.251 0.000) 2.251 7.893 ( -0.189 0.956 0.000) 0.974 12.209 ( 0.037 0.070 0.000) 0.079 12.220 ( 0.065 0.196 0.000) 0.207 12.221 ( 0.208 -0.249 0.000) 0.325 12.239 ( 0.021 -0.226 0.000) 0.227 15.700 ( 1.774 1.217 0.000) 2.151 15.778 ( 3.841 -3.925 0.000) 5.492 15.848 ( -1.361 2.436 0.000) 2.791 15.894 ( -0.269 4.190 0.000) 4.199 15.957 ( 0.167 1.513 0.000) 1.522 16.008 ( -1.095 -2.173 0.000) 2.434 16.114 ( -1.251 2.028 0.000) 2.382 16.151 ( -3.917 1.185 0.000) 4.092 16.467 ( 1.827 -1.979 0.000) 2.693 16.500 ( 2.950 -3.678 0.000) 4.714 16.616 ( -1.305 1.904 0.000) 2.308 16.766 ( -4.300 0.279 0.000) 4.309 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 18.227 9.060 0.000) 20.355 0.921 ( 19.203 3.784 0.000) 19.572 1.211 ( 6.260 2.978 0.000) 6.932 1.239 ( -0.041 8.079 0.000) 8.079 1.397 ( -0.146 -5.508 0.000) 5.510 1.499 ( -5.038 -5.603 0.000) 7.535 1.529 ( -6.946 -1.540 0.000) 7.115 1.564 ( -13.375 6.177 0.000) 14.732 1.677 ( 4.474 -9.326 0.000) 10.343 1.687 ( 16.017 10.973 0.000) 19.416 1.801 ( 5.611 -0.422 0.000) 5.627 1.851 ( -3.693 -0.298 0.000) 3.705 1.966 ( -0.906 -1.519 0.000) 1.769 1.967 ( 5.744 6.352 0.000) 8.563 2.119 ( -2.225 2.141 0.000) 3.088 2.171 ( 3.914 -6.202 0.000) 7.334 2.209 ( 0.154 1.530 0.000) 1.538 2.262 ( 4.147 1.447 0.000) 4.392 2.351 ( -1.308 -0.543 0.000) 1.416 2.444 ( -8.042 1.669 0.000) 8.214 2.448 ( 2.004 1.388 0.000) 2.438 2.544 ( 2.334 -1.674 0.000) 2.873 2.596 ( 0.410 -6.513 0.000) 6.526 2.631 ( 1.270 -2.686 0.000) 2.971 2.655 ( -5.103 4.296 0.000) 6.671 2.800 ( 3.811 -3.016 0.000) 4.860 2.835 ( 2.285 -0.072 0.000) 2.286 2.855 ( -6.915 -1.213 0.000) 7.020 2.916 ( -1.449 5.392 0.000) 5.584 2.952 ( -4.129 2.270 0.000) 4.712 3.017 ( -3.230 2.445 0.000) 4.051 3.057 ( -3.910 -3.878 0.000) 5.507 3.100 ( 0.980 -4.828 0.000) 4.927 3.152 ( 2.592 -0.518 0.000) 2.643 3.198 ( 2.670 -0.018 0.000) 2.670 3.233 ( 0.373 1.728 0.000) 1.768 3.287 ( 1.576 0.658 0.000) 1.708 3.326 ( -2.011 0.660 0.000) 2.117 3.345 ( 3.892 -0.527 0.000) 3.927 3.439 ( 1.380 1.247 0.000) 1.860 3.534 ( -0.135 -4.651 0.000) 4.653 3.553 ( -1.574 -4.990 0.000) 5.232 3.559 ( 3.445 -2.346 0.000) 4.168 3.652 ( 0.117 -3.519 0.000) 3.521 3.782 ( -0.302 5.280 0.000) 5.288 3.792 ( -0.483 2.659 0.000) 2.703 3.877 ( -1.438 4.537 0.000) 4.760 3.911 ( 0.914 4.934 0.000) 5.018 3.926 ( -3.181 1.489 0.000) 3.513 3.970 ( -2.440 6.237 0.000) 6.697 4.084 ( 0.913 2.797 0.000) 2.942 4.149 ( -1.896 -0.796 0.000) 2.056 4.157 ( 3.171 -2.724 0.000) 4.181 4.199 ( 0.690 -3.339 0.000) 3.410 4.440 ( 1.800 -3.975 0.000) 4.363 4.449 ( 4.642 -2.837 0.000) 5.440 4.582 ( -4.443 4.954 0.000) 6.655 4.586 ( -1.609 -0.981 0.000) 1.884 4.672 ( 2.550 -1.292 0.000) 2.859 4.917 ( -8.980 -4.426 0.000) 10.011 5.894 ( 1.686 0.634 0.000) 1.801 5.903 ( 1.296 -0.836 0.000) 1.542 5.926 ( 2.940 0.021 0.000) 2.941 5.967 ( 0.407 -3.144 0.000) 3.170 5.993 ( -0.582 -1.661 0.000) 1.760 6.038 ( -1.810 1.221 0.000) 2.184 6.042 ( 0.311 -0.410 0.000) 0.514 6.065 ( -1.419 1.162 0.000) 1.834 7.624 ( 0.072 0.163 0.000) 0.178 7.633 ( -0.477 1.512 0.000) 1.585 7.684 ( -0.565 -0.762 0.000) 0.948 7.687 ( -0.838 -0.327 0.000) 0.899 7.719 ( 0.197 -0.728 0.000) 0.754 7.720 ( 0.136 -0.391 0.000) 0.414 7.756 ( 0.691 2.387 0.000) 2.485 7.766 ( 0.676 1.853 0.000) 1.972 7.781 ( 1.290 -1.557 0.000) 2.022 7.806 ( 0.732 0.748 0.000) 1.047 7.828 ( -0.789 -2.301 0.000) 2.433 7.869 ( -1.930 1.590 0.000) 2.501 12.211 ( 0.190 0.122 0.000) 0.226 12.219 ( -0.150 0.273 0.000) 0.312 12.226 ( 0.284 -0.257 0.000) 0.384 12.237 ( -0.224 -0.172 0.000) 0.282 15.743 ( 2.668 1.536 0.000) 3.079 15.820 ( 0.870 -2.452 0.000) 2.602 15.830 ( -0.595 1.587 0.000) 1.695 15.860 ( -3.085 2.905 0.000) 4.237 15.967 ( 0.952 0.509 0.000) 1.080 15.999 ( -0.137 -1.234 0.000) 1.242 16.087 ( -1.295 2.234 0.000) 2.582 16.096 ( -1.918 2.756 0.000) 3.358 16.511 ( 2.615 -1.717 0.000) 3.128 16.566 ( 3.808 -3.090 0.000) 4.904 16.590 ( -1.490 0.045 0.000) 1.491 16.699 ( -3.308 -1.187 0.000) 3.514 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -14.058 5.198 0.000) 14.989 1.197 ( 14.058 5.198 0.000) 14.989 1.202 ( -6.303 8.756 0.000) 10.789 1.202 ( 6.303 8.756 0.000) 10.789 1.346 ( -5.538 -3.620 0.000) 6.616 1.346 ( 5.538 -3.620 0.000) 6.616 1.441 ( -3.030 -7.523 0.000) 8.110 1.441 ( 3.030 -7.523 0.000) 8.110 1.765 ( -4.766 -2.916 0.000) 5.587 1.765 ( 4.766 -2.916 0.000) 5.587 1.906 ( -4.479 1.320 0.000) 4.670 1.906 ( 4.479 1.320 0.000) 4.670 1.982 ( -7.366 8.240 0.000) 11.052 1.982 ( 7.366 8.240 0.000) 11.052 2.145 ( -5.834 -4.824 0.000) 7.570 2.145 ( 5.834 -4.824 0.000) 7.570 2.257 ( -3.869 -0.493 0.000) 3.900 2.257 ( 3.869 -0.493 0.000) 3.900 2.338 ( -0.451 2.779 0.000) 2.816 2.338 ( 0.451 2.779 0.000) 2.816 2.525 ( -5.838 -0.410 0.000) 5.853 2.525 ( 5.838 -0.410 0.000) 5.853 2.589 ( -0.392 -2.744 0.000) 2.772 2.589 ( 0.392 -2.744 0.000) 2.772 2.713 ( -7.069 -0.379 0.000) 7.080 2.713 ( 7.069 -0.379 0.000) 7.080 2.862 ( -2.933 2.583 0.000) 3.908 2.862 ( 2.933 2.583 0.000) 3.908 2.905 ( -3.591 -3.241 0.000) 4.837 2.905 ( 3.591 -3.241 0.000) 4.837 2.989 ( -1.275 1.997 0.000) 2.369 2.989 ( 1.275 1.997 0.000) 2.369 3.150 ( -2.832 -5.495 0.000) 6.182 3.150 ( 2.832 -5.495 0.000) 6.182 3.237 ( -1.694 -1.055 0.000) 1.995 3.237 ( 1.694 -1.055 0.000) 1.995 3.290 ( -0.579 6.425 0.000) 6.451 3.290 ( 0.579 6.425 0.000) 6.451 3.433 ( -3.080 0.454 0.000) 3.114 3.433 ( 3.080 0.454 0.000) 3.114 3.528 ( -0.641 -4.566 0.000) 4.611 3.528 ( 0.641 -4.566 0.000) 4.611 3.623 ( -2.988 -3.250 0.000) 4.414 3.623 ( 2.988 -3.250 0.000) 4.414 3.789 ( -0.427 4.621 0.000) 4.640 3.789 ( 0.427 4.621 0.000) 4.640 3.873 ( -1.657 4.612 0.000) 4.901 3.873 ( 1.657 4.612 0.000) 4.901 3.929 ( -1.483 6.690 0.000) 6.852 3.929 ( 1.483 6.690 0.000) 6.852 4.109 ( -1.957 1.320 0.000) 2.361 4.109 ( 1.957 1.320 0.000) 2.361 4.208 ( -0.880 -2.960 0.000) 3.088 4.208 ( 0.880 -2.960 0.000) 3.088 4.467 ( -1.655 -3.764 0.000) 4.112 4.467 ( 1.655 -3.764 0.000) 4.112 4.557 ( -1.415 0.444 0.000) 1.483 4.557 ( 1.415 0.444 0.000) 1.483 4.761 ( -7.024 -3.424 0.000) 7.814 4.761 ( 7.024 -3.424 0.000) 7.814 5.916 ( -0.319 -0.604 0.000) 0.683 5.916 ( 0.319 -0.604 0.000) 0.683 5.966 ( -0.350 -2.389 0.000) 2.415 5.966 ( 0.350 -2.389 0.000) 2.415 5.996 ( -2.194 0.870 0.000) 2.361 5.996 ( 2.194 0.870 0.000) 2.361 6.050 ( -0.398 0.290 0.000) 0.493 6.050 ( 0.398 0.290 0.000) 0.493 7.627 ( -0.258 0.814 0.000) 0.854 7.627 ( 0.258 0.814 0.000) 0.854 7.678 ( -0.032 -0.359 0.000) 0.360 7.678 ( 0.032 -0.359 0.000) 0.360 7.720 ( -0.000 -0.633 0.000) 0.633 7.720 ( 0.000 -0.633 0.000) 0.633 7.769 ( -0.337 2.253 0.000) 2.278 7.769 ( 0.337 2.253 0.000) 2.278 7.806 ( -1.409 -2.130 0.000) 2.554 7.806 ( 1.409 -2.130 0.000) 2.554 7.832 ( -1.912 1.299 0.000) 2.311 7.832 ( 1.912 1.299 0.000) 2.311 12.215 ( -0.210 0.194 0.000) 0.286 12.215 ( 0.210 0.194 0.000) 0.286 12.232 ( -0.353 -0.202 0.000) 0.407 12.232 ( 0.353 -0.202 0.000) 0.407 15.798 ( -3.241 1.858 0.000) 3.735 15.798 ( 3.241 1.858 0.000) 3.735 15.825 ( -0.032 0.261 0.000) 0.263 15.825 ( 0.032 0.261 0.000) 0.263 15.989 ( -1.064 -0.467 0.000) 1.162 15.989 ( 1.064 -0.467 0.000) 1.162 16.076 ( -0.246 2.499 0.000) 2.512 16.076 ( 0.246 2.499 0.000) 2.512 16.557 ( -2.152 -1.100 0.000) 2.417 16.557 ( 2.152 -1.100 0.000) 2.417 16.635 ( -3.600 -2.371 0.000) 4.310 16.635 ( 3.600 -2.371 0.000) 4.310 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 20.711 0.000) 20.711 0.893 ( 0.000 22.099 0.000) 22.099 1.166 ( 0.000 -18.720 0.000) 18.720 1.228 ( 0.000 -2.561 0.000) 2.561 1.366 ( 0.000 8.476 0.000) 8.476 1.491 ( 0.000 7.470 0.000) 7.470 1.505 ( 0.000 2.988 0.000) 2.988 1.539 ( 0.000 -9.104 0.000) 9.104 1.542 ( 0.000 8.389 0.000) 8.389 1.568 ( 0.000 -2.624 0.000) 2.624 1.858 ( 0.000 2.803 0.000) 2.803 1.989 ( 0.000 2.611 0.000) 2.611 1.998 ( 0.000 -7.039 0.000) 7.039 2.031 ( 0.000 -0.064 0.000) 0.064 2.088 ( 0.000 -1.362 0.000) 1.362 2.102 ( 0.000 -1.745 0.000) 1.745 2.116 ( 0.000 0.486 0.000) 0.486 2.237 ( 0.000 -14.040 0.000) 14.040 2.374 ( 0.000 4.492 0.000) 4.492 2.396 ( 0.000 5.737 0.000) 5.737 2.469 ( 0.000 1.869 0.000) 1.869 2.509 ( 0.000 -9.243 0.000) 9.243 2.659 ( 0.000 10.501 0.000) 10.501 2.681 ( 0.000 2.439 0.000) 2.439 2.702 ( 0.000 0.414 0.000) 0.414 2.860 ( 0.000 2.897 0.000) 2.897 2.904 ( 0.000 -11.765 0.000) 11.765 2.913 ( 0.000 -1.938 0.000) 1.938 2.985 ( 0.000 6.322 0.000) 6.322 3.004 ( 0.000 4.948 0.000) 4.948 3.018 ( 0.000 1.181 0.000) 1.181 3.048 ( 0.000 -1.149 0.000) 1.149 3.078 ( 0.000 -0.203 0.000) 0.203 3.111 ( 0.000 -1.817 0.000) 1.817 3.251 ( 0.000 -1.828 0.000) 1.828 3.264 ( 0.000 -3.068 0.000) 3.068 3.264 ( 0.000 2.209 0.000) 2.209 3.289 ( 0.000 -5.314 0.000) 5.314 3.291 ( 0.000 -3.969 0.000) 3.969 3.322 ( 0.000 -1.585 0.000) 1.585 3.386 ( 0.000 1.039 0.000) 1.039 3.435 ( 0.000 -3.510 0.000) 3.510 3.552 ( 0.000 -0.278 0.000) 0.278 3.559 ( 0.000 -1.667 0.000) 1.667 3.763 ( 0.000 2.377 0.000) 2.377 3.806 ( 0.000 -1.551 0.000) 1.551 3.858 ( 0.000 1.906 0.000) 1.906 3.886 ( 0.000 -0.960 0.000) 0.960 3.957 ( 0.000 1.707 0.000) 1.707 3.984 ( 0.000 -1.625 0.000) 1.625 4.084 ( 0.000 0.470 0.000) 0.470 4.099 ( 0.000 -1.130 0.000) 1.130 4.207 ( 0.000 2.043 0.000) 2.043 4.239 ( 0.000 -1.165 0.000) 1.165 4.344 ( 0.000 4.538 0.000) 4.538 4.361 ( 0.000 2.126 0.000) 2.126 4.588 ( 0.000 -1.273 0.000) 1.273 4.605 ( 0.000 -2.678 0.000) 2.678 4.897 ( 0.000 7.984 0.000) 7.984 5.033 ( 0.000 -5.981 0.000) 5.981 5.875 ( 0.000 0.522 0.000) 0.522 5.876 ( 0.000 1.152 0.000) 1.152 5.883 ( 0.000 0.249 0.000) 0.249 5.897 ( 0.000 -1.788 0.000) 1.788 6.001 ( 0.000 0.851 0.000) 0.851 6.025 ( 0.000 -1.473 0.000) 1.473 6.097 ( 0.000 0.948 0.000) 0.948 6.109 ( 0.000 -0.193 0.000) 0.193 7.655 ( 0.000 1.956 0.000) 1.956 7.693 ( 0.000 -1.079 0.000) 1.079 7.694 ( 0.000 0.102 0.000) 0.102 7.696 ( 0.000 1.089 0.000) 1.089 7.699 ( 0.000 -0.188 0.000) 0.188 7.700 ( 0.000 -1.413 0.000) 1.413 7.715 ( 0.000 1.888 0.000) 1.888 7.770 ( 0.000 1.293 0.000) 1.293 7.778 ( 0.000 -3.196 0.000) 3.196 7.795 ( 0.000 -0.888 0.000) 0.888 7.854 ( 0.000 0.867 0.000) 0.867 7.865 ( 0.000 -0.245 0.000) 0.245 12.210 ( 0.000 0.125 0.000) 0.125 12.214 ( 0.000 -0.237 0.000) 0.237 12.223 ( 0.000 0.412 0.000) 0.412 12.232 ( 0.000 -0.430 0.000) 0.430 15.708 ( 0.000 0.865 0.000) 0.865 15.716 ( 0.000 -0.052 0.000) 0.052 15.913 ( 0.000 2.726 0.000) 2.726 15.969 ( 0.000 -2.705 0.000) 2.705 16.013 ( 0.000 4.239 0.000) 4.239 16.021 ( 0.000 7.553 0.000) 7.553 16.110 ( 0.000 -5.493 0.000) 5.493 16.136 ( 0.000 -2.653 0.000) 2.653 16.392 ( 0.000 -1.950 0.000) 1.950 16.408 ( 0.000 -2.426 0.000) 2.426 16.698 ( 0.000 4.011 0.000) 4.011 16.775 ( 0.000 -3.838 0.000) 3.838 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 9.191 18.383 0.000) 20.552 0.878 ( 1.050 17.376 0.000) 17.407 1.177 ( -3.605 -9.754 0.000) 10.399 1.216 ( 4.829 -15.826 0.000) 16.547 1.380 ( 0.981 5.952 0.000) 6.032 1.450 ( -2.624 -0.597 0.000) 2.691 1.565 ( 4.185 10.767 0.000) 11.552 1.584 ( 1.509 -1.762 0.000) 2.320 1.633 ( 6.214 -4.743 0.000) 7.817 1.648 ( 10.788 9.091 0.000) 14.108 1.865 ( -0.027 1.407 0.000) 1.407 1.907 ( -9.541 1.565 0.000) 9.669 1.981 ( 0.195 3.058 0.000) 3.065 2.009 ( -5.636 0.496 0.000) 5.658 2.039 ( 0.664 -2.497 0.000) 2.584 2.100 ( 2.004 -4.471 0.000) 4.900 2.186 ( 4.317 -1.201 0.000) 4.481 2.246 ( 2.215 -10.196 0.000) 10.434 2.348 ( -3.392 7.722 0.000) 8.434 2.454 ( 5.488 1.194 0.000) 5.616 2.478 ( -0.668 -3.767 0.000) 3.826 2.502 ( -0.532 -4.964 0.000) 4.993 2.638 ( -3.626 -0.550 0.000) 3.667 2.649 ( -1.432 11.020 0.000) 11.113 2.650 ( -3.547 0.189 0.000) 3.552 2.815 ( -4.258 2.397 0.000) 4.886 2.877 ( -3.868 -5.674 0.000) 6.867 2.892 ( -1.166 -8.788 0.000) 8.865 2.921 ( -2.074 7.184 0.000) 7.478 3.021 ( 0.754 2.618 0.000) 2.725 3.048 ( -0.400 -0.056 0.000) 0.404 3.050 ( -0.859 -5.802 0.000) 5.865 3.107 ( 1.180 1.429 0.000) 1.853 3.147 ( 3.634 -2.553 0.000) 4.441 3.207 ( -5.028 4.546 0.000) 6.779 3.215 ( 0.738 5.040 0.000) 5.093 3.258 ( 0.358 1.101 0.000) 1.157 3.301 ( -0.279 -2.152 0.000) 2.170 3.307 ( 1.137 -3.312 0.000) 3.501 3.364 ( 4.990 -7.059 0.000) 8.644 3.424 ( 3.355 1.656 0.000) 3.741 3.467 ( 2.995 -2.360 0.000) 3.813 3.544 ( -0.641 0.500 0.000) 0.813 3.578 ( 1.281 -2.447 0.000) 2.761 3.834 ( 2.795 1.279 0.000) 3.074 3.857 ( 0.084 2.822 0.000) 2.823 3.861 ( 5.942 -2.045 0.000) 6.284 3.903 ( 2.230 -1.041 0.000) 2.461 3.963 ( 0.468 1.969 0.000) 2.023 3.995 ( 1.169 -2.230 0.000) 2.518 4.076 ( -0.890 0.608 0.000) 1.078 4.097 ( -0.475 -1.669 0.000) 1.735 4.220 ( 0.544 1.968 0.000) 2.042 4.265 ( 4.077 -2.157 0.000) 4.612 4.277 ( -4.567 6.519 0.000) 7.960 4.372 ( -0.979 -2.626 0.000) 2.802 4.585 ( 0.089 0.068 0.000) 0.112 4.616 ( 0.737 -2.362 0.000) 2.474 4.840 ( -5.965 7.770 0.000) 9.796 4.971 ( -6.460 -5.885 0.000) 8.738 5.880 ( 0.491 0.472 0.000) 0.681 5.890 ( 1.272 0.895 0.000) 1.555 5.892 ( 0.946 0.426 0.000) 1.038 5.904 ( 0.577 -2.013 0.000) 2.094 5.992 ( -0.556 0.853 0.000) 1.018 6.020 ( -0.413 -1.678 0.000) 1.728 6.087 ( -0.973 1.033 0.000) 1.419 6.100 ( -0.968 -0.160 0.000) 0.981 7.645 ( -0.505 1.753 0.000) 1.824 7.677 ( -0.586 -1.156 0.000) 1.297 7.684 ( -0.838 1.284 0.000) 1.533 7.697 ( -0.653 -0.579 0.000) 0.873 7.707 ( 0.764 0.090 0.000) 0.770 7.716 ( 0.167 2.053 0.000) 2.060 7.721 ( 1.021 -1.610 0.000) 1.907 7.777 ( -0.156 -2.982 0.000) 2.986 7.780 ( 0.922 0.937 0.000) 1.315 7.799 ( 0.480 -0.578 0.000) 0.751 7.829 ( -1.025 3.292 0.000) 3.448 7.881 ( 0.216 -1.923 0.000) 1.936 12.211 ( 0.099 0.169 0.000) 0.195 12.216 ( 0.161 -0.277 0.000) 0.320 12.226 ( 0.134 0.379 0.000) 0.402 12.233 ( 0.097 -0.378 0.000) 0.390 15.724 ( 1.855 1.141 0.000) 2.178 15.743 ( 2.291 -0.930 0.000) 2.473 15.896 ( -1.624 2.758 0.000) 3.201 15.952 ( -2.258 -2.767 0.000) 3.572 16.012 ( -0.063 4.195 0.000) 4.195 16.018 ( 0.127 6.992 0.000) 6.993 16.103 ( -0.655 -4.646 0.000) 4.691 16.124 ( -1.179 -2.433 0.000) 2.704 16.419 ( 2.671 -1.453 0.000) 3.041 16.438 ( 2.945 -2.592 0.000) 3.923 16.670 ( -2.762 3.496 0.000) 4.455 16.735 ( -3.640 -2.972 0.000) 4.700 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 9.910 5.812 0.000) 11.488 1.092 ( 12.706 13.117 0.000) 18.262 1.155 ( 1.563 -10.411 0.000) 10.527 1.279 ( -0.709 -4.388 0.000) 4.445 1.378 ( -1.357 0.574 0.000) 1.474 1.463 ( 5.043 -10.639 0.000) 11.773 1.575 ( -1.442 8.930 0.000) 9.046 1.581 ( -2.139 13.946 0.000) 14.109 1.691 ( -12.474 7.661 0.000) 14.639 1.756 ( 6.143 -6.696 0.000) 9.087 1.793 ( -6.056 -6.526 0.000) 8.903 1.847 ( 3.223 -5.829 0.000) 6.661 1.983 ( 6.591 11.139 0.000) 12.943 2.022 ( 3.376 1.175 0.000) 3.575 2.080 ( 4.995 -3.465 0.000) 6.079 2.161 ( 1.936 -1.151 0.000) 2.252 2.229 ( 0.568 -1.465 0.000) 1.571 2.286 ( -3.673 7.408 0.000) 8.269 2.306 ( 2.928 -5.405 0.000) 6.147 2.434 ( -3.733 -5.847 0.000) 6.937 2.501 ( 0.025 2.959 0.000) 2.959 2.509 ( 2.120 1.531 0.000) 2.615 2.594 ( -4.244 8.400 0.000) 9.411 2.604 ( 0.857 -1.484 0.000) 1.714 2.670 ( 6.454 -7.824 0.000) 10.142 2.715 ( -6.575 0.303 0.000) 6.582 2.791 ( -4.591 -2.956 0.000) 5.461 2.863 ( -2.251 -7.981 0.000) 8.293 2.903 ( 0.044 5.980 0.000) 5.981 3.013 ( -3.845 2.785 0.000) 4.748 3.028 ( -0.943 -4.882 0.000) 4.972 3.038 ( 0.552 -0.265 0.000) 0.612 3.107 ( -0.530 1.319 0.000) 1.421 3.111 ( -3.939 5.959 0.000) 7.143 3.171 ( 0.258 -3.487 0.000) 3.496 3.220 ( -2.791 -4.073 0.000) 4.938 3.308 ( 5.540 2.378 0.000) 6.029 3.348 ( 3.103 3.124 0.000) 4.403 3.349 ( 3.466 -1.070 0.000) 3.627 3.431 ( 1.548 -5.013 0.000) 5.246 3.484 ( 2.805 2.743 0.000) 3.923 3.530 ( 3.172 -1.926 0.000) 3.711 3.534 ( -0.453 2.526 0.000) 2.566 3.592 ( 0.042 -3.012 0.000) 3.012 3.877 ( 1.638 4.378 0.000) 4.674 3.878 ( 2.155 6.277 0.000) 6.636 3.931 ( 2.153 -0.672 0.000) 2.255 3.948 ( 0.967 1.921 0.000) 2.151 3.977 ( 1.372 1.540 0.000) 2.062 4.042 ( 4.451 -6.020 0.000) 7.487 4.050 ( -1.990 1.028 0.000) 2.240 4.088 ( 0.147 -3.755 0.000) 3.758 4.203 ( -2.715 6.641 0.000) 7.174 4.225 ( -0.372 6.038 0.000) 6.049 4.336 ( -1.798 -6.657 0.000) 6.896 4.355 ( 3.661 -6.479 0.000) 7.442 4.589 ( 0.032 1.452 0.000) 1.453 4.632 ( 1.329 -2.608 0.000) 2.927 4.699 ( -8.055 6.461 0.000) 10.326 4.816 ( -9.046 -5.788 0.000) 10.739 5.893 ( 0.929 0.144 0.000) 0.940 5.905 ( 0.572 0.686 0.000) 0.893 5.914 ( 0.495 -2.068 0.000) 2.126 5.921 ( 1.179 -0.817 0.000) 1.434 5.990 ( 0.640 1.309 0.000) 1.457 6.022 ( 0.797 -1.585 0.000) 1.774 6.062 ( -1.724 1.082 0.000) 2.035 6.074 ( -1.610 -0.114 0.000) 1.614 7.644 ( 0.346 1.729 0.000) 1.763 7.668 ( -0.785 1.496 0.000) 1.690 7.671 ( -0.065 -0.852 0.000) 0.854 7.682 ( -0.735 -0.252 0.000) 0.777 7.715 ( 0.109 0.135 0.000) 0.173 7.717 ( -0.049 1.265 0.000) 1.266 7.736 ( 0.830 -2.046 0.000) 2.208 7.770 ( -0.639 -3.358 0.000) 3.419 7.800 ( 1.034 1.365 0.000) 1.713 7.814 ( 1.203 -0.070 0.000) 1.205 7.821 ( -0.171 3.286 0.000) 3.290 7.870 ( -1.227 -1.524 0.000) 1.957 12.215 ( 0.261 0.233 0.000) 0.350 12.220 ( 0.304 -0.307 0.000) 0.432 12.225 ( -0.173 0.400 0.000) 0.436 12.232 ( -0.197 -0.330 0.000) 0.384 15.769 ( 2.736 1.081 0.000) 2.942 15.788 ( 2.429 -1.084 0.000) 2.660 15.861 ( -2.001 1.888 0.000) 2.751 15.894 ( -3.534 -0.787 0.000) 3.621 16.014 ( 0.263 4.011 0.000) 4.019 16.024 ( 0.191 4.479 0.000) 4.483 16.091 ( -0.531 -3.034 0.000) 3.080 16.100 ( -1.111 -1.864 0.000) 2.169 16.479 ( 3.565 -0.541 0.000) 3.605 16.506 ( 4.075 -2.763 0.000) 4.923 16.610 ( -3.437 2.169 0.000) 4.065 16.661 ( -4.152 -2.684 0.000) 4.944 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -8.133 -1.653 0.000) 8.300 1.182 ( 8.133 -1.653 0.000) 8.300 1.217 ( -4.286 -5.283 0.000) 6.802 1.217 ( 4.286 -5.283 0.000) 6.802 1.421 ( -11.411 10.030 0.000) 15.192 1.421 ( 11.411 10.030 0.000) 15.192 1.563 ( -2.965 12.672 0.000) 13.014 1.563 ( 2.965 12.672 0.000) 13.014 1.634 ( -8.839 -7.357 0.000) 11.500 1.634 ( 8.839 -7.357 0.000) 11.500 1.839 ( -2.686 -10.090 0.000) 10.442 1.839 ( 2.686 -10.090 0.000) 10.442 2.086 ( -2.276 2.924 0.000) 3.706 2.086 ( 2.276 2.924 0.000) 3.706 2.187 ( -3.932 2.956 0.000) 4.919 2.187 ( 3.932 2.956 0.000) 4.919 2.201 ( -3.242 1.893 0.000) 3.754 2.201 ( 3.242 1.893 0.000) 3.754 2.356 ( -3.874 -4.621 0.000) 6.030 2.356 ( 3.874 -4.621 0.000) 6.030 2.523 ( -2.607 3.966 0.000) 4.746 2.523 ( 2.607 3.966 0.000) 4.746 2.585 ( -6.478 -0.590 0.000) 6.505 2.585 ( 6.478 -0.590 0.000) 6.505 2.695 ( -6.295 0.422 0.000) 6.310 2.695 ( 6.295 0.422 0.000) 6.310 2.793 ( -5.529 -7.419 0.000) 9.252 2.793 ( 5.529 -7.419 0.000) 9.252 2.931 ( -3.420 5.081 0.000) 6.124 2.931 ( 3.420 5.081 0.000) 6.124 3.027 ( -0.918 -3.457 0.000) 3.577 3.027 ( 0.918 -3.457 0.000) 3.577 3.091 ( -0.818 3.470 0.000) 3.565 3.091 ( 0.818 3.470 0.000) 3.565 3.182 ( -1.225 -4.465 0.000) 4.630 3.182 ( 1.225 -4.465 0.000) 4.630 3.370 ( -1.051 2.429 0.000) 2.647 3.370 ( 1.051 2.429 0.000) 2.647 3.417 ( -2.829 -2.490 0.000) 3.769 3.417 ( 2.829 -2.490 0.000) 3.769 3.521 ( -1.155 3.266 0.000) 3.464 3.521 ( 1.155 3.266 0.000) 3.464 3.575 ( -1.748 -2.203 0.000) 2.812 3.575 ( 1.748 -2.203 0.000) 2.812 3.898 ( -0.548 6.231 0.000) 6.255 3.898 ( 0.548 6.231 0.000) 6.255 3.955 ( -0.225 2.454 0.000) 2.464 3.955 ( 0.225 2.454 0.000) 2.464 4.008 ( -2.255 2.030 0.000) 3.034 4.008 ( 2.255 2.030 0.000) 3.034 4.099 ( -0.161 -6.546 0.000) 6.548 4.099 ( 0.161 -6.546 0.000) 6.548 4.197 ( -1.808 7.100 0.000) 7.326 4.197 ( 1.808 7.100 0.000) 7.326 4.354 ( -3.164 -7.942 0.000) 8.549 4.354 ( 3.164 -7.942 0.000) 8.549 4.597 ( -2.008 3.844 0.000) 4.337 4.597 ( 2.008 3.844 0.000) 4.337 4.682 ( -4.681 -4.576 0.000) 6.546 4.682 ( 4.681 -4.576 0.000) 6.546 5.908 ( -0.348 -0.036 0.000) 0.350 5.908 ( 0.348 -0.036 0.000) 0.350 5.922 ( -0.486 -1.645 0.000) 1.715 5.922 ( 0.486 -1.645 0.000) 1.715 6.023 ( -2.373 1.470 0.000) 2.791 6.023 ( 2.373 1.470 0.000) 2.791 6.045 ( -1.508 -0.762 0.000) 1.690 6.045 ( 1.508 -0.762 0.000) 1.690 7.654 ( -0.701 1.674 0.000) 1.815 7.654 ( 0.701 1.674 0.000) 1.815 7.673 ( -0.249 -0.334 0.000) 0.417 7.673 ( 0.249 -0.334 0.000) 0.417 7.716 ( -0.069 0.584 0.000) 0.588 7.716 ( 0.069 0.584 0.000) 0.588 7.754 ( -1.009 -2.923 0.000) 3.093 7.754 ( 1.009 -2.923 0.000) 3.093 7.814 ( -0.560 2.193 0.000) 2.263 7.814 ( 0.560 2.193 0.000) 2.263 7.842 ( -1.641 -0.484 0.000) 1.711 7.842 ( 1.641 -0.484 0.000) 1.711 12.220 ( -0.324 0.325 0.000) 0.459 12.220 ( 0.324 0.325 0.000) 0.459 12.227 ( -0.390 -0.310 0.000) 0.498 12.227 ( 0.390 -0.310 0.000) 0.498 15.820 ( -2.575 0.839 0.000) 2.708 15.820 ( 2.575 0.839 0.000) 2.708 15.833 ( -2.701 -0.158 0.000) 2.705 15.833 ( 2.701 -0.158 0.000) 2.705 16.021 ( -0.422 3.734 0.000) 3.758 16.021 ( 0.422 3.734 0.000) 3.758 16.087 ( -0.233 -1.895 0.000) 1.909 16.087 ( 0.233 -1.895 0.000) 1.909 16.546 ( -3.500 0.644 0.000) 3.559 16.546 ( 3.500 0.644 0.000) 3.559 16.583 ( -4.194 -2.793 0.000) 5.039 16.583 ( 4.194 -2.793 0.000) 5.039 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 0.000 19.382) 19.382 0.456 ( 0.000 0.000 20.122) 20.122 0.776 ( 0.000 0.000 33.431) 33.431 1.149 ( 0.000 0.000 -7.032) 7.032 1.187 ( 0.000 0.000 1.467) 1.467 1.443 ( 0.000 0.000 -7.683) 7.683 1.602 ( 0.000 0.000 3.371) 3.371 1.714 ( 0.000 0.000 6.336) 6.336 1.735 ( 0.000 0.000 2.034) 2.034 1.791 ( 0.000 0.000 1.159) 1.159 1.804 ( 0.000 0.000 -0.204) 0.204 1.809 ( 0.000 0.000 1.942) 1.942 1.892 ( 0.000 0.000 -12.057) 12.057 2.041 ( 0.000 0.000 -1.054) 1.054 2.051 ( 0.000 0.000 4.736) 4.736 2.147 ( 0.000 0.000 3.336) 3.336 2.154 ( 0.000 0.000 5.488) 5.488 2.284 ( 0.000 0.000 1.714) 1.714 2.340 ( 0.000 0.000 5.568) 5.568 2.418 ( 0.000 0.000 0.007) 0.007 2.442 ( 0.000 0.000 0.911) 0.911 2.518 ( 0.000 0.000 -2.340) 2.340 2.614 ( 0.000 0.000 -10.010) 10.010 2.645 ( 0.000 0.000 -4.578) 4.578 2.677 ( 0.000 0.000 4.131) 4.131 2.721 ( 0.000 0.000 0.483) 0.483 2.757 ( 0.000 0.000 0.195) 0.195 2.821 ( 0.000 0.000 -1.286) 1.286 2.990 ( 0.000 0.000 -4.258) 4.258 3.013 ( 0.000 0.000 -4.797) 4.797 3.018 ( 0.000 0.000 0.290) 0.290 3.048 ( 0.000 0.000 -4.174) 4.174 3.111 ( 0.000 0.000 5.021) 5.021 3.187 ( 0.000 0.000 2.840) 2.840 3.237 ( 0.000 0.000 6.009) 6.009 3.252 ( 0.000 0.000 2.714) 2.714 3.307 ( 0.000 0.000 6.441) 6.441 3.380 ( 0.000 0.000 1.661) 1.661 3.457 ( 0.000 0.000 2.270) 2.270 3.502 ( 0.000 0.000 -3.753) 3.753 3.646 ( 0.000 0.000 -1.291) 1.291 3.660 ( 0.000 0.000 2.068) 2.068 3.684 ( 0.000 0.000 -2.858) 2.858 3.730 ( 0.000 0.000 1.728) 1.728 3.731 ( 0.000 0.000 0.698) 0.698 3.738 ( 0.000 0.000 -2.031) 2.031 3.856 ( 0.000 0.000 -1.905) 1.905 3.886 ( 0.000 0.000 -3.496) 3.496 3.968 ( 0.000 0.000 -5.453) 5.453 4.023 ( 0.000 0.000 5.798) 5.798 4.110 ( 0.000 0.000 -7.557) 7.557 4.116 ( 0.000 0.000 0.996) 0.996 4.135 ( 0.000 0.000 0.811) 0.811 4.221 ( 0.000 0.000 -0.842) 0.842 4.280 ( 0.000 0.000 -0.976) 0.976 4.428 ( 0.000 0.000 5.723) 5.723 4.566 ( 0.000 0.000 0.433) 0.433 4.660 ( 0.000 0.000 -1.435) 1.435 4.688 ( 0.000 0.000 1.616) 1.616 4.903 ( 0.000 0.000 -8.232) 8.232 5.836 ( 0.000 0.000 0.725) 0.725 5.872 ( 0.000 0.000 0.131) 0.131 5.876 ( 0.000 0.000 -0.060) 0.060 5.936 ( 0.000 0.000 -1.831) 1.831 6.016 ( 0.000 0.000 1.307) 1.307 6.058 ( 0.000 0.000 0.105) 0.105 6.066 ( 0.000 0.000 -0.251) 0.251 6.085 ( 0.000 0.000 -0.545) 0.545 7.615 ( 0.000 0.000 0.135) 0.135 7.635 ( 0.000 0.000 -0.271) 0.271 7.689 ( 0.000 0.000 -0.652) 0.652 7.690 ( 0.000 0.000 -0.174) 0.174 7.701 ( 0.000 0.000 -0.211) 0.211 7.708 ( 0.000 0.000 -0.220) 0.220 7.734 ( 0.000 0.000 0.478) 0.478 7.760 ( 0.000 0.000 0.826) 0.826 7.777 ( 0.000 0.000 0.617) 0.617 7.814 ( 0.000 0.000 0.791) 0.791 7.844 ( 0.000 0.000 -0.905) 0.905 7.861 ( 0.000 0.000 -0.314) 0.314 12.210 ( 0.000 0.000 0.083) 0.083 12.215 ( 0.000 0.000 0.014) 0.014 12.224 ( 0.000 0.000 0.262) 0.262 12.241 ( 0.000 0.000 -0.060) 0.060 15.660 ( 0.000 0.000 -1.133) 1.133 15.683 ( 0.000 0.000 -2.250) 2.250 15.861 ( 0.000 0.000 0.200) 0.200 15.866 ( 0.000 0.000 -2.274) 2.274 15.992 ( 0.000 0.000 1.007) 1.007 16.080 ( 0.000 0.000 5.125) 5.125 16.091 ( 0.000 0.000 -1.051) 1.051 16.240 ( 0.000 0.000 -0.503) 0.503 16.480 ( 0.000 0.000 1.144) 1.144 16.558 ( 0.000 0.000 3.438) 3.438 16.589 ( 0.000 0.000 -1.268) 1.268 16.740 ( 0.000 0.000 -1.022) 1.022 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 12.222 0.000 15.692) 19.890 0.612 ( 13.767 0.000 11.541) 17.964 1.053 ( 24.036 0.000 23.382) 33.533 1.117 ( -2.041 0.000 -5.411) 5.784 1.236 ( 4.269 0.000 1.066) 4.400 1.522 ( 7.375 0.000 -7.361) 10.420 1.562 ( -3.685 0.000 3.277) 4.931 1.674 ( -2.907 0.000 4.604) 5.445 1.732 ( -0.432 0.000 2.159) 2.202 1.745 ( -5.203 0.000 -2.227) 5.659 1.815 ( 1.107 0.000 1.180) 1.618 1.846 ( 2.563 0.000 0.370) 2.589 1.965 ( 4.111 0.000 -8.997) 9.892 1.990 ( -2.455 0.000 6.385) 6.841 2.075 ( 0.791 0.000 6.021) 6.072 2.134 ( 7.217 0.000 1.739) 7.423 2.183 ( -9.069 0.000 2.607) 9.436 2.289 ( 6.051 0.000 0.376) 6.063 2.303 ( -2.009 0.000 4.355) 4.796 2.420 ( 0.192 0.000 1.352) 1.366 2.492 ( 0.510 0.000 -2.522) 2.573 2.508 ( 2.756 0.000 0.373) 2.782 2.583 ( -4.791 0.000 -6.693) 8.231 2.623 ( 1.343 0.000 -6.567) 6.702 2.680 ( 0.825 0.000 1.242) 1.491 2.722 ( -0.225 0.000 2.806) 2.815 2.801 ( 4.268 0.000 1.011) 4.386 2.894 ( 2.216 0.000 -3.518) 4.158 2.977 ( -0.556 0.000 -4.513) 4.547 2.988 ( -1.598 0.000 -2.279) 2.783 3.021 ( -4.832 0.000 -0.531) 4.861 3.059 ( 4.533 0.000 -1.318) 4.721 3.093 ( -1.875 0.000 3.995) 4.413 3.183 ( -0.270 0.000 3.373) 3.384 3.219 ( -1.542 0.000 4.260) 4.531 3.232 ( -1.491 0.000 3.587) 3.884 3.334 ( 2.398 0.000 3.842) 4.529 3.363 ( -1.516 0.000 1.699) 2.277 3.446 ( -0.926 0.000 1.388) 1.669 3.484 ( -4.040 0.000 1.691) 4.380 3.569 ( -4.636 0.000 0.174) 4.639 3.629 ( -2.567 0.000 0.321) 2.587 3.654 ( 0.620 0.000 -0.862) 1.062 3.708 ( -4.103 0.000 -2.757) 4.943 3.727 ( 0.329 0.000 1.338) 1.378 3.731 ( -0.539 0.000 1.686) 1.771 3.838 ( -1.323 0.000 -2.076) 2.462 3.875 ( -1.134 0.000 -2.947) 3.157 3.896 ( -5.201 0.000 0.370) 5.214 3.929 ( -3.502 0.000 -5.139) 6.218 4.124 ( 0.120 0.000 -0.219) 0.250 4.138 ( 2.189 0.000 0.773) 2.322 4.206 ( -1.110 0.000 -1.474) 1.845 4.225 ( 0.455 0.000 -0.587) 0.743 4.340 ( 2.693 0.000 1.314) 2.997 4.372 ( 3.978 0.000 0.530) 4.013 4.558 ( -0.838 0.000 0.344) 0.906 4.640 ( -2.054 0.000 -1.305) 2.433 4.671 ( 1.236 0.000 2.028) 2.375 5.022 ( 2.586 0.000 -7.041) 7.501 5.850 ( 1.440 0.000 0.540) 1.538 5.887 ( 1.085 0.000 -0.091) 1.089 5.887 ( 1.718 0.000 0.037) 1.719 5.953 ( 1.743 0.000 -1.727) 2.454 6.017 ( 0.554 0.000 0.882) 1.042 6.049 ( -0.952 0.000 0.087) 0.956 6.063 ( -0.715 0.000 0.006) 0.715 6.072 ( -1.367 0.000 -0.374) 1.417 7.599 ( -0.908 0.000 -0.504) 1.038 7.631 ( -0.224 0.000 -0.441) 0.495 7.691 ( 0.133 0.000 -0.958) 0.967 7.706 ( 1.114 0.000 -0.401) 1.184 7.707 ( 0.639 0.000 -0.146) 0.655 7.717 ( 0.893 0.000 -0.218) 0.919 7.725 ( -0.741 0.000 0.644) 0.982 7.752 ( -0.872 0.000 0.867) 1.230 7.783 ( 0.686 0.000 0.137) 0.700 7.809 ( -0.541 0.000 0.719) 0.900 7.854 ( -0.748 0.000 -0.322) 0.815 7.856 ( 0.319 0.000 -0.710) 0.778 12.208 ( -0.045 0.000 0.044) 0.062 12.216 ( 0.063 0.000 -0.074) 0.097 12.226 ( 0.206 0.000 0.246) 0.321 12.241 ( -0.010 0.000 -0.051) 0.052 15.665 ( 0.513 0.000 -1.973) 2.039 15.697 ( 1.041 0.000 -3.821) 3.960 15.843 ( -1.423 0.000 -1.650) 2.179 15.855 ( -1.671 0.000 -2.327) 2.865 15.994 ( 0.195 0.000 0.924) 0.944 16.073 ( -0.538 0.000 4.527) 4.559 16.079 ( -1.166 0.000 -0.831) 1.432 16.162 ( -5.131 0.000 3.654) 6.299 16.495 ( 1.547 0.000 0.879) 1.780 16.584 ( 2.715 0.000 3.553) 4.472 16.588 ( -0.089 0.000 -1.141) 1.144 16.755 ( 0.329 0.000 -0.011) 0.329 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 17.761 0.000 8.432) 19.661 0.864 ( 11.701 0.000 1.797) 11.838 1.082 ( -2.036 0.000 -5.229) 5.611 1.343 ( 7.243 0.000 4.538) 8.548 1.477 ( -5.269 0.000 2.704) 5.922 1.512 ( -0.701 0.000 2.917) 3.001 1.545 ( 15.739 0.000 9.126) 18.194 1.616 ( -3.481 0.000 4.607) 5.774 1.707 ( -3.007 0.000 1.909) 3.562 1.753 ( 10.162 0.000 -5.015) 11.333 1.826 ( -0.256 0.000 2.582) 2.594 1.878 ( 0.429 0.000 0.667) 0.793 1.903 ( -8.428 0.000 0.656) 8.454 2.027 ( 4.258 0.000 3.901) 5.774 2.122 ( 3.831 0.000 5.372) 6.598 2.123 ( 2.923 0.000 -3.467) 4.535 2.258 ( 3.101 0.000 2.129) 3.761 2.288 ( -1.437 0.000 0.491) 1.519 2.340 ( -0.337 0.000 -2.494) 2.517 2.412 ( -2.994 0.000 0.579) 3.049 2.475 ( 1.472 0.000 2.289) 2.722 2.508 ( -0.910 0.000 -6.421) 6.485 2.590 ( 2.634 0.000 1.268) 2.923 2.637 ( -1.007 0.000 -5.972) 6.056 2.693 ( 0.297 0.000 2.543) 2.560 2.741 ( 3.659 0.000 2.095) 4.216 2.871 ( -8.712 0.000 1.627) 8.863 2.872 ( -0.536 0.000 -1.519) 1.611 2.906 ( 3.691 0.000 3.210) 4.891 2.951 ( -1.116 0.000 -3.079) 3.275 2.951 ( -4.382 0.000 1.956) 4.799 3.072 ( 1.811 0.000 -0.680) 1.935 3.125 ( -2.221 0.000 -0.496) 2.276 3.173 ( 2.381 0.000 1.377) 2.751 3.201 ( -0.740 0.000 -0.778) 1.074 3.242 ( 1.751 0.000 2.606) 3.140 3.327 ( -2.434 0.000 5.409) 5.932 3.377 ( 2.035 0.000 1.107) 2.316 3.384 ( -4.710 0.000 2.733) 5.446 3.433 ( -0.388 0.000 -0.509) 0.640 3.540 ( -0.129 0.000 -0.068) 0.146 3.607 ( -1.056 0.000 -5.095) 5.203 3.637 ( -1.328 0.000 -5.202) 5.369 3.666 ( 0.642 0.000 0.021) 0.642 3.709 ( -1.584 0.000 2.250) 2.751 3.749 ( 1.988 0.000 1.768) 2.660 3.794 ( -4.837 0.000 -3.082) 5.735 3.819 ( -1.587 0.000 -2.902) 3.308 3.844 ( -2.131 0.000 -1.416) 2.558 3.871 ( -2.923 0.000 -3.315) 4.419 4.117 ( -0.724 0.000 2.445) 2.550 4.144 ( -2.660 0.000 0.100) 2.661 4.188 ( 2.833 0.000 0.355) 2.855 4.235 ( 0.416 0.000 -0.188) 0.456 4.422 ( 4.406 0.000 -1.790) 4.756 4.460 ( 3.341 0.000 -1.844) 3.816 4.542 ( -0.626 0.000 0.078) 0.631 4.591 ( -2.902 0.000 -0.928) 3.047 4.726 ( 4.667 0.000 3.559) 5.869 4.974 ( -6.083 0.000 -0.725) 6.126 5.885 ( 2.175 0.000 0.093) 2.177 5.911 ( 1.300 0.000 -0.215) 1.317 5.931 ( 2.816 0.000 0.336) 2.836 5.992 ( 1.952 0.000 -1.479) 2.450 6.026 ( -1.370 0.000 0.099) 1.373 6.028 ( -0.117 0.000 0.312) 0.333 6.040 ( -1.903 0.000 0.074) 1.904 6.041 ( -1.059 0.000 0.193) 1.077 7.594 ( 0.473 0.000 -0.898) 1.015 7.628 ( -0.298 0.000 -0.433) 0.525 7.688 ( -0.352 0.000 -0.323) 0.477 7.702 ( -1.047 0.000 0.512) 1.166 7.722 ( 0.834 0.000 0.033) 0.835 7.728 ( 0.601 0.000 0.109) 0.611 7.735 ( 0.677 0.000 -0.082) 0.682 7.739 ( -0.280 0.000 0.042) 0.283 7.800 ( 1.035 0.000 -0.092) 1.039 7.801 ( -0.078 0.000 0.378) 0.386 7.835 ( -1.221 0.000 -0.316) 1.261 7.847 ( -1.092 0.000 -0.663) 1.278 12.210 ( 0.173 0.000 0.024) 0.175 12.216 ( -0.061 0.000 0.001) 0.061 12.231 ( 0.228 0.000 0.178) 0.289 12.239 ( -0.174 0.000 -0.001) 0.174 15.680 ( 1.151 0.000 -3.200) 3.401 15.713 ( 0.564 0.000 -4.739) 4.772 15.810 ( -2.456 0.000 -2.446) 3.466 15.813 ( -1.842 0.000 -3.743) 4.172 16.002 ( 0.730 0.000 0.663) 0.987 16.052 ( -1.676 0.000 -0.325) 1.707 16.066 ( -0.067 0.000 3.680) 3.680 16.095 ( -2.137 0.000 4.076) 4.603 16.530 ( 2.039 0.000 0.290) 2.059 16.583 ( -0.582 0.000 -0.806) 0.994 16.644 ( 3.395 0.000 3.408) 4.810 16.742 ( -1.568 0.000 1.835) 2.414 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -5.283 0.000 -3.726) 6.465 1.020 ( 5.283 0.000 -3.726) 6.465 1.187 ( -17.708 0.000 4.073) 18.170 1.187 ( 17.708 0.000 4.073) 18.170 1.481 ( -5.938 0.000 5.112) 7.835 1.481 ( 5.938 0.000 5.112) 7.835 1.607 ( -5.268 0.000 3.340) 6.238 1.607 ( 5.268 0.000 3.340) 6.238 1.820 ( -6.681 0.000 -1.067) 6.766 1.820 ( 6.681 0.000 -1.067) 6.766 1.821 ( -0.683 0.000 2.737) 2.821 1.821 ( 0.683 0.000 2.737) 2.821 2.004 ( -10.830 0.000 3.463) 11.370 2.004 ( 10.830 0.000 3.463) 11.370 2.209 ( -5.659 0.000 -3.278) 6.540 2.209 ( 5.659 0.000 -3.278) 6.540 2.223 ( -7.375 0.000 3.581) 8.199 2.223 ( 7.375 0.000 3.581) 8.199 2.316 ( -3.814 0.000 0.085) 3.815 2.316 ( 3.814 0.000 0.085) 3.815 2.561 ( -5.176 0.000 3.478) 6.236 2.561 ( 5.176 0.000 3.478) 6.236 2.570 ( -5.382 0.000 -5.713) 7.849 2.570 ( 5.382 0.000 -5.713) 7.849 2.747 ( -4.947 0.000 1.806) 5.267 2.747 ( 4.947 0.000 1.806) 5.267 2.838 ( -6.380 0.000 2.833) 6.981 2.838 ( 6.380 0.000 2.833) 6.981 2.883 ( -2.223 0.000 0.109) 2.226 2.883 ( 2.223 0.000 0.109) 2.226 3.036 ( -5.926 0.000 0.836) 5.985 3.036 ( 5.926 0.000 0.836) 5.985 3.150 ( -5.046 0.000 -3.016) 5.879 3.150 ( 5.046 0.000 -3.016) 5.879 3.232 ( -2.683 0.000 0.433) 2.718 3.232 ( 2.683 0.000 0.433) 2.718 3.317 ( -2.451 0.000 5.155) 5.708 3.317 ( 2.451 0.000 5.155) 5.708 3.417 ( -1.809 0.000 -0.857) 2.002 3.417 ( 1.809 0.000 -0.857) 2.002 3.562 ( -2.218 0.000 -3.469) 4.117 3.562 ( 2.218 0.000 -3.469) 4.117 3.681 ( -1.175 0.000 1.744) 2.103 3.681 ( 1.175 0.000 1.744) 2.103 3.690 ( -5.191 0.000 -6.490) 8.311 3.690 ( 5.191 0.000 -6.490) 8.311 3.797 ( -2.849 0.000 0.565) 2.904 3.797 ( 2.849 0.000 0.565) 2.904 3.825 ( -1.701 0.000 -1.628) 2.354 3.825 ( 1.701 0.000 -1.628) 2.354 4.115 ( -0.721 0.000 1.088) 1.305 4.115 ( 0.721 0.000 1.088) 1.305 4.229 ( -1.295 0.000 0.055) 1.296 4.229 ( 1.295 0.000 0.055) 1.296 4.478 ( -1.286 0.000 -1.888) 2.285 4.478 ( 1.286 0.000 -1.888) 2.285 4.547 ( -1.438 0.000 -0.390) 1.490 4.547 ( 1.438 0.000 -0.390) 1.490 4.842 ( -7.349 0.000 2.657) 7.814 4.842 ( 7.349 0.000 2.657) 7.814 5.919 ( -0.916 0.000 -0.333) 0.975 5.919 ( 0.916 0.000 -0.333) 0.975 5.984 ( -2.551 0.000 0.395) 2.581 5.984 ( 2.551 0.000 0.395) 2.581 6.013 ( -0.489 0.000 0.335) 0.593 6.013 ( 0.489 0.000 0.335) 0.593 6.031 ( -0.869 0.000 -0.563) 1.035 6.031 ( 0.869 0.000 -0.563) 1.035 7.613 ( -1.238 0.000 -0.551) 1.355 7.613 ( 1.238 0.000 -0.551) 1.355 7.687 ( -0.429 0.000 0.449) 0.621 7.687 ( 0.429 0.000 0.449) 0.621 7.735 ( -0.511 0.000 0.155) 0.534 7.735 ( 0.511 0.000 0.155) 0.534 7.736 ( -0.300 0.000 -0.229) 0.377 7.736 ( 0.300 0.000 -0.229) 0.377 7.811 ( -1.132 0.000 -0.153) 1.142 7.811 ( 1.132 0.000 -0.153) 1.142 7.822 ( -1.383 0.000 -0.542) 1.486 7.822 ( 1.383 0.000 -0.542) 1.486 12.214 ( -0.203 0.000 0.039) 0.207 12.214 ( 0.203 0.000 0.039) 0.207 12.235 ( -0.245 0.000 0.088) 0.260 12.235 ( 0.245 0.000 0.088) 0.260 15.706 ( -1.393 0.000 -4.276) 4.498 15.706 ( 1.393 0.000 -4.276) 4.498 15.788 ( -0.512 0.000 -3.518) 3.555 15.788 ( 0.512 0.000 -3.518) 3.555 16.022 ( -1.408 0.000 0.224) 1.426 16.022 ( 1.408 0.000 0.224) 1.426 16.072 ( -0.659 0.000 3.540) 3.601 16.072 ( 0.659 0.000 3.540) 3.601 16.564 ( -1.459 0.000 -0.318) 1.493 16.564 ( 1.459 0.000 -0.318) 1.493 16.702 ( -2.705 0.000 2.844) 3.925 16.702 ( 2.705 0.000 2.844) 3.925 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 13.600 11.235) 17.640 0.611 ( 0.000 13.951 15.518) 20.867 1.027 ( 0.000 19.550 18.354) 26.815 1.217 ( 0.000 4.548 1.919) 4.936 1.259 ( 0.000 9.547 -5.126) 10.837 1.431 ( 0.000 0.855 -3.394) 3.500 1.554 ( 0.000 -6.674 3.618) 7.591 1.647 ( 0.000 -3.917 2.099) 4.444 1.678 ( 0.000 -8.439 -0.520) 8.455 1.693 ( 0.000 -8.642 2.849) 9.100 1.808 ( 0.000 2.532 -1.985) 3.217 1.879 ( 0.000 1.192 -7.007) 7.108 1.944 ( 0.000 6.294 -0.099) 6.295 2.058 ( 0.000 2.740 1.509) 3.128 2.103 ( 0.000 -1.098 0.731) 1.319 2.177 ( 0.000 1.250 6.944) 7.056 2.212 ( 0.000 -3.181 4.277) 5.330 2.249 ( 0.000 7.774 -3.809) 8.657 2.293 ( 0.000 -0.538 -1.660) 1.745 2.423 ( 0.000 -0.157 2.814) 2.818 2.445 ( 0.000 -1.352 1.525) 2.038 2.522 ( 0.000 0.656 -1.181) 1.351 2.648 ( 0.000 2.693 0.410) 2.724 2.664 ( 0.000 2.164 -3.744) 4.324 2.730 ( 0.000 -0.329 0.595) 0.680 2.742 ( 0.000 4.186 -2.443) 4.847 2.793 ( 0.000 3.680 -0.929) 3.796 2.861 ( 0.000 3.335 -1.628) 3.711 2.960 ( 0.000 -0.615 -1.258) 1.400 3.029 ( 0.000 -3.569 0.543) 3.610 3.032 ( 0.000 2.895 -3.951) 4.898 3.062 ( 0.000 4.248 -3.614) 5.577 3.099 ( 0.000 -4.476 1.046) 4.597 3.114 ( 0.000 0.061 3.620) 3.620 3.189 ( 0.000 -6.402 2.167) 6.759 3.261 ( 0.000 -2.849 3.215) 4.296 3.325 ( 0.000 1.885 4.915) 5.264 3.346 ( 0.000 -4.558 -0.571) 4.594 3.391 ( 0.000 -4.331 3.490) 5.562 3.467 ( 0.000 -4.236 -4.525) 6.198 3.534 ( 0.000 -4.366 4.968) 6.614 3.568 ( 0.000 -5.399 -2.780) 6.073 3.646 ( 0.000 -6.004 0.861) 6.066 3.697 ( 0.000 0.343 -1.812) 1.844 3.752 ( 0.000 -6.619 0.312) 6.627 3.791 ( 0.000 -5.120 1.311) 5.285 3.823 ( 0.000 3.878 0.020) 3.878 3.881 ( 0.000 -6.225 -1.459) 6.394 3.914 ( 0.000 4.058 0.679) 4.115 4.030 ( 0.000 0.004 -0.607) 0.607 4.062 ( 0.000 3.255 3.063) 4.470 4.119 ( 0.000 0.664 -0.455) 0.805 4.190 ( 0.000 -2.022 -0.773) 2.164 4.195 ( 0.000 3.255 1.445) 3.561 4.291 ( 0.000 -1.655 2.115) 2.686 4.302 ( 0.000 1.957 -0.836) 2.128 4.636 ( 0.000 0.017 1.248) 1.248 4.649 ( 0.000 -1.036 -0.519) 1.159 4.749 ( 0.000 5.419 0.057) 5.419 4.971 ( 0.000 1.946 -10.211) 10.394 5.852 ( 0.000 1.467 0.592) 1.582 5.875 ( 0.000 0.329 -0.018) 0.330 5.880 ( 0.000 0.460 0.502) 0.681 5.929 ( 0.000 -0.615 -1.179) 1.330 6.006 ( 0.000 -0.551 0.985) 1.128 6.048 ( 0.000 -0.785 -0.129) 0.796 6.079 ( 0.000 0.926 0.100) 0.932 6.116 ( 0.000 1.253 0.013) 1.253 7.626 ( 0.000 1.166 0.170) 1.179 7.640 ( 0.000 0.755 -0.604) 0.967 7.674 ( 0.000 -0.199 -0.986) 1.006 7.678 ( 0.000 -0.950 -0.789) 1.235 7.701 ( 0.000 -0.274 -0.952) 0.990 7.701 ( 0.000 -0.470 -0.530) 0.708 7.749 ( 0.000 -1.884 0.804) 2.048 7.756 ( 0.000 1.742 0.954) 1.986 7.793 ( 0.000 1.258 -0.081) 1.261 7.822 ( 0.000 -2.172 -0.902) 2.352 7.833 ( 0.000 1.367 0.272) 1.394 7.862 ( 0.000 0.081 -0.310) 0.321 12.210 ( 0.000 0.056 0.092) 0.107 12.217 ( 0.000 0.195 -0.011) 0.195 12.222 ( 0.000 -0.224 0.250) 0.335 12.238 ( 0.000 -0.281 -0.070) 0.289 15.675 ( 0.000 1.391 -1.061) 1.749 15.688 ( 0.000 0.480 -1.983) 2.040 15.870 ( 0.000 0.086 -2.609) 2.611 15.871 ( 0.000 0.895 -0.196) 0.916 15.950 ( 0.000 1.643 3.793) 4.134 16.109 ( 0.000 1.303 -1.410) 1.920 16.135 ( 0.000 0.763 4.437) 4.502 16.215 ( 0.000 -2.239 0.649) 2.331 16.459 ( 0.000 -1.564 0.839) 1.774 16.496 ( 0.000 -4.662 1.797) 4.997 16.629 ( 0.000 2.836 0.193) 2.843 16.766 ( 0.000 0.610 -3.338) 3.393 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 9.469 10.156 9.630) 16.898 0.728 ( 11.222 10.868 12.156) 19.794 1.112 ( 5.399 8.294 5.512) 11.328 1.220 ( 0.920 5.931 -0.918) 6.071 1.376 ( 10.616 10.103 3.118) 14.983 1.433 ( 0.745 -1.011 0.949) 1.574 1.561 ( 0.059 -4.474 0.189) 4.478 1.646 ( -1.735 -3.350 0.047) 3.773 1.669 ( 3.928 -5.053 3.701) 7.393 1.753 ( 2.877 -6.674 3.390) 8.019 1.827 ( 1.300 2.330 -0.218) 2.677 1.848 ( -5.338 5.631 -0.796) 7.800 1.921 ( 0.906 -0.584 -4.315) 4.447 2.003 ( -1.552 -0.061 2.658) 3.078 2.105 ( -1.006 0.670 4.275) 4.442 2.190 ( -0.503 -3.484 1.979) 4.038 2.209 ( 2.365 3.195 1.973) 4.438 2.252 ( -2.147 1.464 0.567) 2.660 2.333 ( 2.163 5.788 -2.492) 6.663 2.405 ( -2.876 -1.464 0.372) 3.248 2.450 ( 2.273 -3.984 -2.928) 5.441 2.536 ( 2.889 2.664 2.749) 4.796 2.602 ( -2.961 1.599 -0.589) 3.417 2.653 ( -1.279 2.348 -2.272) 3.509 2.700 ( -1.524 0.222 -1.759) 2.338 2.745 ( 0.297 2.245 2.171) 3.137 2.794 ( 0.338 0.310 -0.091) 0.468 2.909 ( 1.148 0.896 -4.304) 4.543 2.984 ( -3.260 -2.273 0.208) 3.980 2.990 ( 1.036 0.806 -2.316) 2.662 3.040 ( -0.021 2.282 0.655) 2.374 3.077 ( 1.569 2.080 -2.601) 3.682 3.091 ( 0.380 -3.199 2.397) 4.015 3.105 ( -0.845 -0.929 1.272) 1.788 3.203 ( -1.419 -1.241 2.886) 3.447 3.242 ( 0.336 -3.787 2.285) 4.435 3.320 ( 0.122 0.189 3.559) 3.566 3.350 ( 0.777 -3.052 -0.017) 3.150 3.379 ( -1.326 -2.581 3.047) 4.208 3.467 ( 0.009 -4.163 -3.184) 5.241 3.525 ( -5.536 -1.930 4.263) 7.249 3.549 ( 0.580 -6.556 3.048) 7.253 3.567 ( -0.510 -2.870 -1.221) 3.161 3.669 ( -0.566 -3.559 1.444) 3.882 3.765 ( -0.843 1.316 -1.818) 2.397 3.792 ( 0.039 2.023 -1.058) 2.283 3.822 ( -0.776 -0.810 -4.659) 4.792 3.888 ( -0.311 2.683 -0.447) 2.737 3.936 ( 0.974 1.374 -2.559) 3.064 3.989 ( -1.943 4.891 -0.840) 5.329 4.079 ( 0.595 -2.643 1.511) 3.102 4.165 ( -0.387 2.699 -0.048) 2.727 4.169 ( 1.368 -3.200 0.777) 3.566 4.213 ( -3.921 0.513 -0.172) 3.958 4.291 ( 7.577 -3.266 0.148) 8.253 4.376 ( 3.976 0.089 -0.552) 4.015 4.627 ( -1.752 -0.551 0.484) 1.899 4.649 ( -0.135 1.975 0.296) 2.002 4.683 ( -3.768 4.318 0.139) 5.733 4.988 ( -0.734 -3.085 -6.128) 6.900 5.865 ( 1.361 1.282 0.373) 1.906 5.886 ( 1.152 -0.010 0.121) 1.159 5.891 ( 1.119 0.463 0.605) 1.354 5.940 ( 1.114 -0.937 -0.921) 1.722 6.007 ( 0.270 -0.810 0.993) 1.310 6.045 ( -0.428 -0.676 -0.005) 0.800 6.068 ( -1.063 0.746 -0.016) 1.298 6.095 ( -1.815 1.218 0.020) 2.186 7.608 ( -0.929 0.961 -0.559) 1.449 7.640 ( -0.266 1.174 -0.392) 1.266 7.686 ( 0.806 -0.529 -0.937) 1.344 7.689 ( 0.643 -1.249 -0.361) 1.450 7.695 ( -0.486 -0.439 -0.494) 0.821 7.710 ( 0.972 -0.285 -0.476) 1.119 7.751 ( 0.283 -0.841 0.241) 0.920 7.760 ( 0.393 1.991 0.690) 2.144 7.777 ( -0.794 0.587 0.342) 1.045 7.817 ( -0.501 0.401 0.695) 0.946 7.825 ( -0.410 -1.962 -0.570) 2.084 7.878 ( 0.287 0.749 -1.106) 1.366 12.209 ( -0.000 0.106 0.065) 0.124 12.218 ( 0.085 0.219 -0.094) 0.253 12.224 ( 0.180 -0.261 0.236) 0.396 12.238 ( 0.021 -0.248 -0.070) 0.258 15.680 ( 0.493 1.351 -1.853) 2.345 15.698 ( 0.912 0.133 -3.240) 3.369 15.848 ( -1.627 0.531 -2.266) 2.840 15.865 ( -1.614 0.748 -2.755) 3.279 15.957 ( 1.090 0.762 3.862) 4.084 16.100 ( -0.876 1.706 -1.001) 2.164 16.113 ( -1.848 0.127 4.060) 4.463 16.171 ( -3.534 0.553 1.418) 3.848 16.480 ( 2.048 -1.496 1.102) 2.765 16.529 ( 2.938 -3.728 1.897) 5.112 16.623 ( -0.544 1.945 0.805) 2.174 16.752 ( -1.407 -0.717 -1.161) 1.960 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 15.573 5.654 4.133) 17.075 0.965 ( 12.417 8.189 4.400) 15.512 1.161 ( 0.288 7.466 -3.395) 8.207 1.276 ( 5.642 -0.755 3.396) 6.628 1.419 ( -0.687 -4.330 1.326) 4.580 1.489 ( -2.270 -6.608 -0.009) 6.987 1.542 ( -8.378 0.469 2.478) 8.749 1.634 ( -4.347 3.297 5.556) 7.787 1.684 ( 2.626 -4.428 1.386) 5.332 1.822 ( 11.599 6.937 5.712) 14.672 1.831 ( 4.945 -1.749 3.294) 6.194 1.892 ( 0.184 2.593 2.092) 3.337 1.943 ( 2.431 0.945 -1.397) 2.959 2.024 ( 1.254 -0.146 3.524) 3.743 2.081 ( 1.821 -1.383 -3.088) 3.842 2.179 ( -2.841 2.575 0.064) 3.835 2.215 ( 1.211 -3.842 1.837) 4.428 2.244 ( -0.644 -2.595 -1.388) 3.013 2.322 ( -3.014 0.493 -2.171) 3.747 2.378 ( -0.512 2.145 -3.901) 4.481 2.486 ( 1.724 -0.438 1.689) 2.453 2.568 ( -0.120 -0.697 -0.778) 1.051 2.604 ( 1.782 -0.694 1.965) 2.742 2.625 ( -0.780 1.964 0.690) 2.223 2.683 ( -0.368 0.223 2.494) 2.531 2.768 ( 2.710 1.017 -0.425) 2.926 2.814 ( 1.675 -3.963 -0.615) 4.346 2.859 ( -6.231 -1.023 0.117) 6.316 2.932 ( -1.376 2.971 0.612) 3.331 2.976 ( -2.537 2.479 -2.076) 4.110 3.006 ( -3.368 2.450 2.812) 5.025 3.045 ( -3.030 -6.399 -1.271) 7.194 3.101 ( 0.664 -3.951 1.975) 4.467 3.136 ( 1.721 3.191 0.374) 3.645 3.185 ( 2.623 0.701 0.165) 2.720 3.289 ( 0.231 0.043 -0.770) 0.805 3.322 ( 0.420 -0.915 2.805) 2.980 3.360 ( 1.000 0.390 2.645) 2.855 3.383 ( 1.774 -1.618 2.898) 3.763 3.455 ( -0.544 2.467 1.861) 3.137 3.492 ( 1.286 -5.675 -4.316) 7.245 3.547 ( -1.124 -3.874 -0.969) 4.149 3.560 ( -0.474 0.136 1.612) 1.686 3.640 ( -2.816 -3.555 -1.837) 4.893 3.756 ( -0.256 2.514 -2.268) 3.396 3.777 ( -0.349 3.733 -1.274) 3.960 3.821 ( 0.535 2.185 -3.359) 4.043 3.888 ( 0.522 5.641 -0.333) 5.675 3.921 ( -2.181 4.235 -3.404) 5.855 3.951 ( -2.424 6.389 -0.174) 6.836 4.095 ( 0.699 -1.494 0.097) 1.652 4.141 ( -2.719 0.803 0.525) 2.883 4.178 ( 1.939 -1.378 0.695) 2.478 4.200 ( 1.586 -3.540 0.304) 3.890 4.399 ( 3.158 -3.867 -2.410) 5.544 4.432 ( 1.797 -1.817 -1.627) 3.029 4.579 ( -2.783 2.888 0.249) 4.019 4.598 ( -2.261 1.646 0.075) 2.798 4.703 ( 3.447 -2.213 2.829) 4.978 4.917 ( -6.138 -5.221 -0.844) 8.102 5.896 ( 1.707 0.831 0.277) 1.919 5.911 ( 1.298 -0.189 0.428) 1.380 5.927 ( 2.675 -0.195 0.222) 2.691 5.963 ( 1.171 -1.696 -0.276) 2.079 6.006 ( -0.738 -1.366 0.927) 1.808 6.037 ( -0.645 0.329 -0.191) 0.749 6.042 ( -1.214 0.138 -0.010) 1.222 6.061 ( -1.555 1.134 -0.249) 1.941 7.603 ( 0.375 1.005 -0.806) 1.341 7.633 ( -0.528 0.819 -0.320) 1.026 7.683 ( -0.466 -0.393 -0.115) 0.620 7.689 ( -0.422 -0.890 0.494) 1.102 7.704 ( 0.806 -1.118 -0.669) 1.531 7.724 ( 0.206 -0.358 -0.153) 0.440 7.759 ( 0.609 2.251 -0.172) 2.338 7.769 ( 0.394 1.983 0.181) 2.029 7.779 ( 0.960 -1.760 0.145) 2.010 7.811 ( 0.091 0.664 0.336) 0.750 7.814 ( -0.740 -1.927 -0.816) 2.220 7.864 ( -1.594 1.013 -0.732) 2.025 12.211 ( 0.188 0.157 0.038) 0.248 12.218 ( -0.081 0.227 -0.027) 0.242 12.228 ( 0.239 -0.282 0.163) 0.403 12.237 ( -0.173 -0.208 -0.032) 0.273 15.695 ( 1.193 1.350 -3.362) 3.815 15.718 ( 1.075 0.273 -4.576) 4.709 15.812 ( -2.175 0.072 -2.820) 3.561 15.816 ( -3.038 0.510 -4.217) 5.222 15.990 ( 2.194 0.565 3.021) 3.776 16.073 ( -1.966 1.439 1.767) 3.010 16.089 ( -0.540 0.814 1.534) 1.818 16.115 ( -2.229 2.018 1.727) 3.467 16.524 ( 2.450 -0.733 0.960) 2.732 16.578 ( 1.122 -1.103 0.372) 1.617 16.621 ( 1.292 -1.457 2.810) 3.419 16.717 ( -2.266 -2.290 1.129) 3.413 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -3.309 6.814 -4.906) 9.024 1.110 ( 3.309 6.814 -4.906) 9.024 1.255 ( -14.886 6.851 3.509) 16.759 1.255 ( 14.886 6.851 3.509) 16.759 1.413 ( -5.717 -6.821 5.040) 10.228 1.413 ( 5.717 -6.821 5.040) 10.228 1.495 ( -4.531 -4.337 4.554) 7.751 1.495 ( 4.531 -4.337 4.554) 7.751 1.787 ( -5.327 -2.459 1.679) 6.102 1.787 ( 5.327 -2.459 1.679) 6.102 1.942 ( -3.379 2.857 1.374) 4.634 1.942 ( 3.379 2.857 1.374) 4.634 2.031 ( -3.057 2.814 2.749) 4.982 2.031 ( 3.057 2.814 2.749) 4.982 2.146 ( -6.566 -1.939 -0.618) 6.874 2.146 ( 6.566 -1.939 -0.618) 6.874 2.195 ( -3.719 -2.892 -4.618) 6.597 2.195 ( 3.719 -2.892 -4.618) 6.597 2.328 ( -3.193 2.103 0.027) 3.824 2.328 ( 3.193 2.103 0.027) 3.824 2.538 ( -3.002 -1.162 1.245) 3.452 2.538 ( 3.002 -1.162 1.245) 3.452 2.621 ( -0.580 1.708 2.349) 2.962 2.621 ( 0.580 1.708 2.349) 2.962 2.726 ( -5.540 -1.179 1.595) 5.885 2.726 ( 5.540 -1.179 1.595) 5.885 2.845 ( -4.733 0.015 1.163) 4.874 2.845 ( 4.733 0.015 1.163) 4.874 2.897 ( -3.712 -1.801 -0.520) 4.159 2.897 ( 3.712 -1.801 -0.520) 4.159 3.003 ( -1.764 1.043 -1.385) 2.473 3.003 ( 1.764 1.043 -1.385) 2.473 3.136 ( -2.091 -3.101 2.241) 4.360 3.136 ( 2.091 -3.101 2.241) 4.360 3.244 ( -3.724 2.472 -1.406) 4.686 3.244 ( 3.724 2.472 -1.406) 4.686 3.342 ( -1.685 0.689 3.414) 3.869 3.342 ( 1.685 0.689 3.414) 3.869 3.448 ( -2.503 1.988 1.249) 3.432 3.448 ( 2.503 1.988 1.249) 3.432 3.518 ( -1.446 -3.957 -1.054) 4.343 3.518 ( 1.446 -3.957 -1.054) 4.343 3.577 ( -3.026 -1.439 -3.712) 5.000 3.577 ( 3.026 -1.439 -3.712) 5.000 3.762 ( -1.031 2.962 -1.755) 3.594 3.762 ( 1.031 2.962 -1.755) 3.594 3.865 ( -3.447 4.296 -2.699) 6.134 3.865 ( 3.447 4.296 -2.699) 6.134 3.908 ( -1.641 7.045 0.092) 7.234 3.908 ( 1.641 7.045 0.092) 7.234 4.107 ( -0.967 -0.015 -0.062) 0.969 4.107 ( 0.967 -0.015 -0.062) 0.969 4.215 ( -0.717 -2.265 0.395) 2.409 4.215 ( 0.717 -2.265 0.395) 2.409 4.431 ( -1.283 -3.937 -2.412) 4.792 4.431 ( 1.283 -3.937 -2.412) 4.792 4.567 ( -1.144 1.481 0.562) 1.954 4.567 ( 1.144 1.481 0.562) 1.954 4.795 ( -6.240 -4.382 2.216) 7.941 4.795 ( 6.240 -4.382 2.216) 7.941 5.921 ( -0.593 0.077 0.310) 0.674 5.921 ( 0.593 0.077 0.310) 0.674 5.970 ( -1.248 -1.820 0.231) 2.219 5.970 ( 1.248 -1.820 0.231) 2.219 6.002 ( -1.603 0.368 0.485) 1.715 6.002 ( 1.603 0.368 0.485) 1.715 6.044 ( -0.433 0.402 -0.448) 0.741 6.044 ( 0.433 0.402 -0.448) 0.741 7.618 ( -1.022 0.793 -0.503) 1.388 7.618 ( 1.022 0.793 -0.503) 1.388 7.681 ( -0.261 -0.498 0.430) 0.708 7.681 ( 0.261 -0.498 0.430) 0.708 7.718 ( -0.682 -0.758 -0.296) 1.062 7.718 ( 0.682 -0.758 -0.296) 1.062 7.769 ( -0.310 2.217 -0.066) 2.239 7.769 ( 0.310 2.217 -0.066) 2.239 7.798 ( -0.911 -1.994 -0.527) 2.255 7.798 ( 0.911 -1.994 -0.527) 2.255 7.830 ( -1.736 1.086 -0.274) 2.066 7.830 ( 1.736 1.086 -0.274) 2.066 12.215 ( -0.219 0.185 0.032) 0.288 12.215 ( 0.219 0.185 0.032) 0.288 12.233 ( -0.280 -0.236 0.062) 0.372 12.233 ( 0.280 -0.236 0.062) 0.372 15.722 ( -1.190 1.414 -4.638) 4.992 15.722 ( 1.190 1.414 -4.638) 4.992 15.783 ( -0.467 -0.473 -3.703) 3.762 15.783 ( 0.467 -0.473 -3.703) 3.762 16.033 ( -2.296 1.122 2.305) 3.442 16.033 ( 2.296 1.122 2.305) 3.442 16.090 ( -0.618 1.610 1.518) 2.298 16.090 ( 0.618 1.610 1.518) 2.298 16.565 ( -1.765 -0.026 0.429) 1.817 16.565 ( 1.765 -0.026 0.429) 1.817 16.669 ( -2.864 -3.075 2.497) 4.888 16.669 ( 2.864 -3.075 2.497) 4.888 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 16.428 1.121) 16.466 0.922 ( 0.000 17.186 9.522) 19.648 1.166 ( 0.000 -5.042 -3.688) 6.247 1.252 ( 0.000 -13.479 5.864) 14.700 1.369 ( 0.000 5.345 1.027) 5.443 1.500 ( 0.000 -0.387 -0.096) 0.399 1.505 ( 0.000 -7.525 -1.113) 7.607 1.521 ( 0.000 -0.397 -1.076) 1.147 1.624 ( 0.000 4.959 3.081) 5.838 1.630 ( 0.000 11.273 11.076) 15.803 1.876 ( 0.000 5.759 -1.082) 5.859 1.925 ( 0.000 2.253 -3.534) 4.190 1.996 ( 0.000 -1.193 -2.197) 2.500 2.045 ( 0.000 -5.386 -3.326) 6.331 2.072 ( 0.000 -2.939 0.169) 2.944 2.100 ( 0.000 -3.260 5.008) 5.976 2.120 ( 0.000 0.966 0.538) 1.106 2.280 ( 0.000 -14.733 3.349) 15.108 2.402 ( 0.000 8.273 3.578) 9.014 2.468 ( 0.000 4.493 4.710) 6.509 2.472 ( 0.000 6.401 -1.000) 6.479 2.521 ( 0.000 -0.614 2.886) 2.951 2.661 ( 0.000 -1.767 1.473) 2.300 2.687 ( 0.000 -0.010 1.190) 1.190 2.721 ( 0.000 4.051 -0.737) 4.118 2.805 ( 0.000 -0.402 -6.472) 6.484 2.866 ( 0.000 3.430 -0.610) 3.484 2.934 ( 0.000 -4.210 -0.876) 4.300 2.963 ( 0.000 5.535 -2.061) 5.906 3.012 ( 0.000 -4.666 0.986) 4.769 3.038 ( 0.000 -1.187 0.373) 1.245 3.049 ( 0.000 5.280 0.035) 5.280 3.079 ( 0.000 -3.350 1.245) 3.574 3.113 ( 0.000 1.205 -2.445) 2.725 3.125 ( 0.000 -0.469 0.071) 0.474 3.161 ( 0.000 -4.934 -1.873) 5.278 3.264 ( 0.000 -0.661 -2.985) 3.057 3.307 ( 0.000 -3.101 0.678) 3.175 3.335 ( 0.000 -1.366 3.123) 3.409 3.391 ( 0.000 -6.766 2.001) 7.055 3.472 ( 0.000 3.583 3.719) 5.164 3.538 ( 0.000 -3.677 3.056) 4.781 3.550 ( 0.000 0.032 -0.623) 0.624 3.595 ( 0.000 -5.462 5.221) 7.556 3.712 ( 0.000 1.452 -3.039) 3.369 3.750 ( 0.000 -2.228 -4.404) 4.935 3.845 ( 0.000 -0.135 -3.560) 3.562 3.848 ( 0.000 -0.152 -1.949) 1.955 3.984 ( 0.000 2.693 2.728) 3.833 4.017 ( 0.000 -1.138 2.633) 2.868 4.107 ( 0.000 1.275 1.750) 2.165 4.126 ( 0.000 -0.499 1.674) 1.747 4.180 ( 0.000 1.006 -1.579) 1.873 4.202 ( 0.000 -1.026 -1.902) 2.161 4.333 ( 0.000 2.867 -1.295) 3.146 4.342 ( 0.000 1.625 -1.605) 2.284 4.617 ( 0.000 -0.876 2.440) 2.592 4.624 ( 0.000 -1.340 1.573) 2.066 4.861 ( 0.000 5.737 -3.063) 6.503 4.951 ( 0.000 -3.313 -6.556) 7.346 5.878 ( 0.000 0.822 0.112) 0.830 5.882 ( 0.000 0.238 -0.118) 0.266 5.894 ( 0.000 0.928 1.201) 1.518 5.913 ( 0.000 -0.989 0.626) 1.170 6.006 ( 0.000 0.744 0.637) 0.980 6.028 ( 0.000 -1.253 0.281) 1.284 6.099 ( 0.000 1.163 0.158) 1.174 6.118 ( 0.000 -0.690 0.463) 0.831 7.649 ( 0.000 0.126 -2.475) 2.478 7.650 ( 0.000 0.488 -1.067) 1.173 7.668 ( 0.000 0.896 -0.526) 1.039 7.689 ( 0.000 0.524 -0.459) 0.696 7.694 ( 0.000 -0.240 -0.593) 0.640 7.703 ( 0.000 -0.248 -0.348) 0.427 7.711 ( 0.000 0.103 0.223) 0.246 7.766 ( 0.000 -3.185 -0.772) 3.277 7.789 ( 0.000 1.260 1.048) 1.638 7.804 ( 0.000 -0.110 0.571) 0.581 7.854 ( 0.000 0.716 -0.135) 0.729 7.862 ( 0.000 -0.189 -0.302) 0.356 12.212 ( 0.000 0.171 0.139) 0.220 12.216 ( 0.000 -0.263 0.202) 0.332 12.223 ( 0.000 0.378 -0.053) 0.382 12.231 ( 0.000 -0.430 -0.081) 0.438 15.698 ( 0.000 0.676 -0.821) 1.064 15.699 ( 0.000 0.474 -1.291) 1.376 15.878 ( 0.000 0.812 -3.349) 3.446 15.886 ( 0.000 0.347 -1.840) 1.873 16.044 ( 0.000 6.656 1.739) 6.879 16.113 ( 0.000 -0.763 -0.033) 0.763 16.122 ( 0.000 -0.931 4.591) 4.684 16.163 ( 0.000 -3.884 1.904) 4.326 16.420 ( 0.000 -2.022 2.090) 2.908 16.426 ( 0.000 -1.690 1.385) 2.185 16.689 ( 0.000 3.249 -0.580) 3.300 16.745 ( 0.000 -2.388 -2.097) 3.178 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 1.903 12.899 2.323) 13.244 1.002 ( 6.839 14.905 7.671) 18.105 1.138 ( -0.673 -6.076 -0.316) 6.121 1.308 ( 3.915 -11.379 5.074) 13.059 1.377 ( 1.545 5.690 -0.066) 5.896 1.440 ( -2.645 -3.113 -0.863) 4.175 1.520 ( 0.152 2.233 -0.466) 2.286 1.596 ( 5.343 -5.608 1.200) 7.838 1.650 ( 2.578 4.368 1.200) 5.212 1.755 ( 9.402 5.876 7.346) 13.300 1.845 ( -0.781 1.049 -3.809) 4.027 1.906 ( -6.301 0.217 0.267) 6.311 1.975 ( -3.633 3.202 -2.381) 5.396 2.003 ( 3.583 2.814 -1.577) 4.821 2.068 ( -2.958 -1.640 1.899) 3.879 2.125 ( 0.279 -4.429 4.406) 6.254 2.166 ( 5.373 -1.337 -0.559) 5.565 2.284 ( 1.968 -9.671 3.304) 10.407 2.370 ( -3.606 7.106 2.252) 8.280 2.440 ( 0.216 0.925 0.440) 1.047 2.496 ( -0.121 6.243 -0.761) 6.291 2.562 ( 2.848 -1.908 3.505) 4.902 2.610 ( -4.112 -2.023 1.345) 4.776 2.643 ( -3.517 0.073 0.228) 3.526 2.708 ( -1.758 3.774 2.215) 4.716 2.797 ( -1.332 1.114 -2.834) 3.324 2.842 ( -2.087 2.752 -0.460) 3.484 2.886 ( -4.453 -1.474 -2.078) 5.130 2.915 ( -1.961 -4.686 1.338) 5.253 3.000 ( -4.564 -7.826 -1.555) 9.192 3.020 ( 0.676 4.590 -1.444) 4.859 3.077 ( -1.213 0.473 -1.179) 1.756 3.088 ( 3.327 2.169 -1.445) 4.226 3.147 ( 2.465 -1.527 1.172) 3.128 3.158 ( 5.658 1.774 1.228) 6.056 3.214 ( 1.118 -0.956 1.135) 1.858 3.274 ( 1.535 -1.128 -2.347) 3.023 3.303 ( -0.125 -3.470 -0.188) 3.478 3.344 ( 1.388 0.548 2.795) 3.168 3.403 ( 1.145 -4.714 1.309) 5.025 3.475 ( 0.778 1.233 1.836) 2.345 3.506 ( -0.706 -0.817 4.202) 4.338 3.544 ( -0.159 0.582 -0.166) 0.626 3.602 ( 0.198 -3.718 2.047) 4.249 3.777 ( 3.319 0.389 -4.174) 5.347 3.787 ( 4.048 -0.520 -3.821) 5.591 3.841 ( -0.059 1.606 -3.034) 3.433 3.881 ( 2.624 -2.363 -2.348) 4.240 3.986 ( 0.236 2.870 2.252) 3.655 4.025 ( 1.015 -1.498 1.633) 2.437 4.081 ( -2.156 2.312 0.509) 3.202 4.122 ( -0.744 -1.917 1.754) 2.703 4.195 ( -0.210 1.359 -1.827) 2.286 4.236 ( 4.554 -2.150 -1.186) 5.174 4.283 ( -3.197 5.077 -0.172) 6.002 4.360 ( 0.065 -2.299 -1.122) 2.559 4.613 ( -0.514 -0.190 1.974) 2.049 4.629 ( 0.775 -1.614 1.563) 2.377 4.809 ( -5.284 6.391 -2.726) 8.729 4.914 ( -4.119 -4.668 -4.624) 7.755 5.883 ( 0.684 0.572 0.069) 0.894 5.890 ( 0.797 0.068 0.002) 0.800 5.905 ( 1.137 0.922 1.178) 1.879 5.922 ( 0.870 -0.881 0.884) 1.521 6.002 ( -0.349 0.604 0.842) 1.093 6.024 ( -0.366 -1.388 0.399) 1.490 6.087 ( -1.213 1.052 -0.084) 1.607 6.102 ( -1.521 -0.387 0.103) 1.573 7.634 ( -0.520 1.555 -0.828) 1.837 7.661 ( 0.267 -1.341 -1.030) 1.712 7.673 ( 0.114 1.835 -1.098) 2.141 7.685 ( -0.033 0.347 -0.300) 0.459 7.690 ( -0.532 -0.278 -0.536) 0.804 7.713 ( 1.041 -1.486 -0.387) 1.855 7.717 ( 0.477 0.666 -0.250) 0.856 7.766 ( -0.090 -3.046 -0.798) 3.150 7.792 ( 0.320 1.343 0.781) 1.586 7.805 ( 0.179 0.241 0.435) 0.529 7.837 ( -0.828 1.815 0.358) 2.027 7.872 ( 0.149 -1.323 -0.788) 1.547 12.213 ( 0.073 0.219 0.123) 0.261 12.218 ( 0.139 -0.311 0.183) 0.387 12.224 ( 0.102 0.381 -0.102) 0.407 12.232 ( 0.082 -0.397 -0.101) 0.417 15.702 ( 0.452 0.633 -1.463) 1.657 15.703 ( 0.539 0.334 -2.448) 2.529 15.862 ( -1.797 0.830 -3.592) 4.101 15.872 ( -1.652 -0.068 -3.223) 3.623 16.033 ( -0.565 5.751 2.161) 6.169 16.100 ( -0.952 -0.651 2.965) 3.182 16.121 ( -0.233 -0.037 1.248) 1.271 16.147 ( -1.431 -2.975 1.825) 3.772 16.448 ( 2.836 -1.030 2.127) 3.692 16.464 ( 3.356 -2.443 2.118) 4.660 16.669 ( -1.968 2.801 -0.015) 3.423 16.721 ( -2.348 -2.404 -1.102) 3.536 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 9.431 4.914 1.927) 10.807 1.119 ( 4.557 -1.676 -0.509) 4.882 1.216 ( 9.741 6.900 7.698) 14.204 1.319 ( -3.192 -0.105 2.177) 3.865 1.372 ( -3.937 -1.772 -0.061) 4.318 1.471 ( 5.860 1.163 -1.262) 6.106 1.526 ( 1.442 -1.666 1.914) 2.918 1.640 ( -2.263 6.974 2.249) 7.669 1.713 ( 0.601 -4.987 -0.338) 5.034 1.729 ( -6.858 4.692 2.510) 8.681 1.850 ( -0.190 -8.700 1.498) 8.830 1.859 ( -1.820 -6.380 0.125) 6.636 1.952 ( 4.017 5.550 -0.484) 6.868 2.064 ( 2.953 -4.406 -3.184) 6.187 2.096 ( 4.375 3.009 1.515) 5.522 2.130 ( 1.691 -0.622 -2.193) 2.838 2.223 ( 0.282 4.831 1.846) 5.179 2.308 ( -2.309 6.050 0.892) 6.537 2.339 ( 1.486 -1.385 3.394) 3.956 2.442 ( 0.054 -2.653 -0.629) 2.727 2.488 ( -0.955 7.204 -1.925) 7.518 2.539 ( -1.946 -0.260 1.643) 2.560 2.582 ( -0.076 -2.068 2.774) 3.461 2.629 ( 1.785 -5.425 -1.976) 6.043 2.659 ( -2.026 1.996 3.864) 4.798 2.770 ( -2.572 -4.277 2.117) 5.421 2.788 ( -3.353 1.711 1.266) 3.971 2.831 ( 0.046 1.956 -1.556) 2.500 2.883 ( -4.282 -7.001 1.130) 8.284 2.931 ( 1.379 -5.759 -2.049) 6.266 3.018 ( -3.085 3.956 -1.461) 5.225 3.047 ( -1.483 1.502 -1.023) 2.346 3.137 ( 0.751 5.051 2.389) 5.637 3.160 ( -0.608 0.913 2.643) 2.861 3.205 ( 0.675 -1.225 2.005) 2.444 3.249 ( 0.739 -5.151 -0.271) 5.211 3.305 ( 3.721 2.560 -0.373) 4.532 3.348 ( 4.077 -1.166 -0.909) 4.336 3.368 ( 0.613 0.470 1.324) 1.533 3.427 ( 1.163 -3.354 0.419) 3.574 3.504 ( 2.186 2.485 0.914) 3.433 3.532 ( 2.362 0.130 1.533) 2.819 3.548 ( 0.145 0.913 1.184) 1.502 3.595 ( -0.969 -2.083 0.150) 2.302 3.819 ( 1.169 3.451 -4.219) 5.574 3.849 ( 2.304 3.052 -2.544) 4.593 3.855 ( 1.604 1.507 -4.480) 4.991 3.925 ( 1.322 -2.532 -3.402) 4.443 3.995 ( 0.970 4.198 1.813) 4.674 4.044 ( -1.502 2.729 0.079) 3.116 4.064 ( 3.104 -2.859 0.385) 4.238 4.112 ( 0.651 -4.375 1.392) 4.637 4.186 ( -1.297 4.228 -0.951) 4.523 4.221 ( -2.392 6.633 -0.726) 7.088 4.300 ( 0.496 -5.924 -1.800) 6.211 4.357 ( 0.230 -6.049 -0.816) 6.109 4.605 ( -0.235 1.584 1.237) 2.023 4.651 ( 1.586 -2.951 1.762) 3.785 4.691 ( -6.284 6.007 -0.660) 8.718 4.806 ( -6.740 -6.019 -1.071) 9.099 5.903 ( 1.406 0.020 0.559) 1.513 5.908 ( 1.062 -0.106 0.341) 1.120 5.926 ( 0.712 0.212 1.120) 1.344 5.941 ( 0.804 -0.941 1.205) 1.728 5.998 ( 0.164 0.813 0.720) 1.098 6.023 ( 0.449 -1.314 0.117) 1.393 6.058 ( -1.822 0.976 -0.410) 2.107 6.070 ( -1.758 -0.179 -0.380) 1.807 7.633 ( 0.433 1.969 -0.542) 2.087 7.659 ( -0.486 0.817 -0.295) 0.995 7.671 ( -0.155 -0.572 -0.182) 0.620 7.678 ( -0.585 -0.177 -0.168) 0.634 7.695 ( 0.828 0.604 -0.913) 1.372 7.721 ( -0.084 0.138 -0.221) 0.274 7.732 ( 0.842 -2.117 -0.450) 2.323 7.759 ( -0.633 -2.875 -0.736) 3.035 7.804 ( 0.867 1.466 0.167) 1.712 7.812 ( 0.520 1.320 0.014) 1.418 7.828 ( -0.136 1.419 0.284) 1.454 7.863 ( -1.038 -1.208 -0.739) 1.756 12.215 ( 0.230 0.273 0.078) 0.365 12.221 ( 0.251 -0.344 0.127) 0.444 12.224 ( -0.115 0.381 -0.081) 0.406 12.232 ( -0.151 -0.355 -0.080) 0.394 15.718 ( 1.374 0.748 -3.406) 3.748 15.722 ( 1.478 0.152 -3.827) 4.105 15.816 ( -2.888 0.362 -4.096) 5.025 15.822 ( -3.401 -0.076 -4.702) 5.804 16.040 ( 1.231 4.040 2.714) 5.020 16.087 ( -0.475 0.379 2.980) 3.042 16.112 ( -0.783 0.343 0.609) 1.050 16.121 ( -1.185 -1.364 1.793) 2.545 16.509 ( 3.403 -0.202 2.192) 4.053 16.533 ( 3.810 -2.538 2.184) 5.072 16.624 ( -2.615 1.555 1.091) 3.232 16.668 ( -3.201 -2.665 0.472) 4.192 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -3.714 1.650 -0.461) 4.091 1.183 ( 3.714 1.650 -0.461) 4.091 1.249 ( -1.990 -6.008 2.086) 6.664 1.249 ( 1.990 -6.008 2.086) 6.664 1.447 ( -11.471 9.988 3.138) 15.530 1.447 ( 11.471 9.988 3.138) 15.530 1.564 ( -2.066 6.664 1.591) 7.156 1.564 ( 2.066 6.664 1.591) 7.156 1.685 ( -5.843 -4.670 2.852) 8.005 1.685 ( 5.843 -4.670 2.852) 8.005 1.839 ( -2.343 -10.850 0.677) 11.121 1.839 ( 2.343 -10.850 0.677) 11.121 2.066 ( -5.475 2.696 -1.577) 6.304 2.066 ( 5.475 2.696 -1.577) 6.304 2.132 ( -2.317 -2.829 -4.766) 6.008 2.132 ( 2.317 -2.829 -4.766) 6.008 2.265 ( -3.248 8.129 3.330) 9.366 2.265 ( 3.248 8.129 3.330) 9.366 2.373 ( -4.477 -0.275 -0.915) 4.578 2.373 ( 4.477 -0.275 -0.915) 4.578 2.511 ( -2.453 1.750 0.777) 3.112 2.511 ( 2.453 1.750 0.777) 3.112 2.612 ( -2.801 -4.558 0.825) 5.413 2.612 ( 2.801 -4.558 0.825) 5.413 2.705 ( -5.255 0.839 2.752) 5.991 2.705 ( 5.255 0.839 2.752) 5.991 2.775 ( -3.895 -5.399 0.188) 6.660 2.775 ( 3.895 -5.399 0.188) 6.660 2.916 ( -5.995 3.971 0.732) 7.228 2.916 ( 5.995 3.971 0.732) 7.228 2.998 ( -4.090 -3.435 -0.970) 5.428 2.998 ( 4.090 -3.435 -0.970) 5.428 3.144 ( -0.833 4.270 3.144) 5.368 3.144 ( 0.833 4.270 3.144) 5.368 3.234 ( -1.647 -3.953 1.078) 4.416 3.234 ( 1.647 -3.953 1.078) 4.416 3.357 ( -1.501 2.638 -1.014) 3.200 3.357 ( 1.501 2.638 -1.014) 3.200 3.423 ( -2.292 -3.343 0.616) 4.100 3.423 ( 2.292 -3.343 0.616) 4.100 3.536 ( -1.249 3.064 1.435) 3.606 3.536 ( 1.249 3.064 1.435) 3.606 3.570 ( -1.612 -0.412 -0.089) 1.666 3.570 ( 1.612 -0.412 -0.089) 1.666 3.843 ( -1.420 5.008 -3.858) 6.479 3.843 ( 1.420 5.008 -3.858) 6.479 3.909 ( -2.590 -0.678 -3.813) 4.659 3.909 ( 2.590 -0.678 -3.813) 4.659 4.022 ( -1.354 4.756 1.214) 5.092 4.022 ( 1.354 4.756 1.214) 5.092 4.118 ( -1.791 -4.175 0.284) 4.552 4.118 ( 1.791 -4.175 0.284) 4.552 4.181 ( -1.478 5.352 -0.856) 5.618 4.181 ( 1.478 5.352 -0.856) 5.618 4.326 ( -3.300 -7.341 -2.403) 8.399 4.326 ( 3.300 -7.341 -2.403) 8.399 4.614 ( -1.724 3.701 1.262) 4.273 4.614 ( 1.724 3.701 1.262) 4.273 4.700 ( -4.069 -5.052 1.391) 6.634 4.700 ( 4.069 -5.052 1.391) 6.634 5.922 ( -0.144 0.221 1.095) 1.127 5.922 ( 0.144 0.221 1.095) 1.127 5.936 ( -0.916 -1.342 1.011) 1.914 5.936 ( 0.916 -1.342 1.011) 1.914 6.021 ( -2.021 1.261 -0.146) 2.386 6.021 ( 2.021 1.261 -0.146) 2.386 6.041 ( -1.365 -0.685 -0.360) 1.569 6.041 ( 1.365 -0.685 -0.360) 1.569 7.646 ( -0.795 1.844 -0.441) 2.056 7.646 ( 0.795 1.844 -0.441) 2.056 7.671 ( -0.174 -0.697 0.077) 0.723 7.671 ( 0.174 -0.697 0.077) 0.723 7.712 ( -0.831 0.463 -0.428) 1.043 7.712 ( 0.831 0.463 -0.428) 1.043 7.746 ( -0.733 -2.792 -0.615) 2.951 7.746 ( 0.733 -2.792 -0.615) 2.951 7.815 ( -0.314 2.056 -0.041) 2.080 7.815 ( 0.314 2.056 -0.041) 2.080 7.840 ( -1.274 -0.364 -0.298) 1.358 7.840 ( 1.274 -0.364 -0.298) 1.358 12.220 ( -0.275 0.322 0.014) 0.424 12.220 ( 0.275 0.322 0.014) 0.424 12.227 ( -0.315 -0.338 0.019) 0.463 12.227 ( 0.315 -0.338 0.019) 0.463 15.750 ( -0.496 1.348 -4.749) 4.961 15.750 ( 0.496 1.348 -4.749) 4.961 15.771 ( -0.247 -0.826 -4.286) 4.372 15.771 ( 0.247 -0.826 -4.286) 4.372 16.069 ( -1.582 2.546 2.768) 4.080 16.069 ( 1.582 2.546 2.768) 4.080 16.106 ( -0.401 -0.598 1.164) 1.369 16.106 ( 0.401 -0.598 1.164) 1.369 16.568 ( -2.672 0.836 1.570) 3.209 16.568 ( 2.672 0.836 1.570) 3.209 16.606 ( -3.205 -2.987 1.826) 4.746 16.606 ( 3.205 -2.987 1.826) 4.746 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 11.575) 11.575 0.861 ( 0.000 0.000 16.527) 16.527 0.991 ( 0.000 0.000 -7.209) 7.209 1.154 ( 0.000 0.000 -8.297) 8.297 1.298 ( 0.000 0.000 9.817) 9.817 1.527 ( 0.000 0.000 23.537) 23.537 1.585 ( 0.000 0.000 -14.313) 14.313 1.693 ( 0.000 0.000 3.604) 3.604 1.757 ( 0.000 0.000 -1.190) 1.190 1.759 ( 0.000 0.000 -1.947) 1.947 1.761 ( 0.000 0.000 -2.069) 2.069 1.837 ( 0.000 0.000 3.654) 3.654 1.849 ( 0.000 0.000 1.720) 1.720 1.946 ( 0.000 0.000 -11.186) 11.186 2.181 ( 0.000 0.000 7.188) 7.188 2.245 ( 0.000 0.000 4.221) 4.221 2.269 ( 0.000 0.000 2.581) 2.581 2.345 ( 0.000 0.000 3.329) 3.329 2.373 ( 0.000 0.000 -8.626) 8.626 2.413 ( 0.000 0.000 -1.605) 1.605 2.443 ( 0.000 0.000 -0.740) 0.740 2.454 ( 0.000 0.000 -0.178) 0.178 2.462 ( 0.000 0.000 -0.657) 0.657 2.525 ( 0.000 0.000 -5.055) 5.055 2.702 ( 0.000 0.000 2.890) 2.890 2.758 ( 0.000 0.000 0.171) 0.171 2.781 ( 0.000 0.000 -1.948) 1.948 2.786 ( 0.000 0.000 0.425) 0.425 2.927 ( 0.000 0.000 3.904) 3.904 2.956 ( 0.000 0.000 -0.537) 0.537 2.976 ( 0.000 0.000 -2.070) 2.070 3.063 ( 0.000 0.000 -0.423) 0.423 3.252 ( 0.000 0.000 2.138) 2.138 3.254 ( 0.000 0.000 6.907) 6.907 3.277 ( 0.000 0.000 -0.161) 0.161 3.328 ( 0.000 0.000 -2.670) 2.670 3.403 ( 0.000 0.000 0.336) 0.336 3.437 ( 0.000 0.000 2.833) 2.833 3.464 ( 0.000 0.000 5.766) 5.766 3.501 ( 0.000 0.000 1.175) 1.175 3.545 ( 0.000 0.000 -4.058) 4.058 3.640 ( 0.000 0.000 1.718) 1.718 3.647 ( 0.000 0.000 -6.536) 6.536 3.726 ( 0.000 0.000 -2.844) 2.844 3.761 ( 0.000 0.000 1.046) 1.046 3.762 ( 0.000 0.000 3.330) 3.330 3.791 ( 0.000 0.000 -3.266) 3.266 3.833 ( 0.000 0.000 1.909) 1.909 3.840 ( 0.000 0.000 -4.942) 4.942 3.944 ( 0.000 0.000 -7.064) 7.064 4.152 ( 0.000 0.000 2.054) 2.054 4.168 ( 0.000 0.000 1.988) 1.988 4.186 ( 0.000 0.000 3.902) 3.902 4.194 ( 0.000 0.000 -1.610) 1.610 4.283 ( 0.000 0.000 5.321) 5.321 4.468 ( 0.000 0.000 -4.850) 4.850 4.584 ( 0.000 0.000 1.252) 1.252 4.620 ( 0.000 0.000 -1.950) 1.950 4.711 ( 0.000 0.000 0.175) 0.175 4.730 ( 0.000 0.000 -4.192) 4.192 5.855 ( 0.000 0.000 0.903) 0.903 5.871 ( 0.000 0.000 -0.473) 0.473 5.877 ( 0.000 0.000 0.501) 0.501 5.898 ( 0.000 0.000 -1.452) 1.452 6.041 ( 0.000 0.000 0.954) 0.954 6.057 ( 0.000 0.000 -0.539) 0.539 6.062 ( 0.000 0.000 0.286) 0.286 6.072 ( 0.000 0.000 -0.589) 0.589 7.620 ( 0.000 0.000 0.301) 0.301 7.627 ( 0.000 0.000 -0.393) 0.393 7.682 ( 0.000 0.000 0.052) 0.052 7.686 ( 0.000 0.000 -0.215) 0.215 7.699 ( 0.000 0.000 0.046) 0.046 7.703 ( 0.000 0.000 -0.263) 0.263 7.748 ( 0.000 0.000 0.865) 0.865 7.766 ( 0.000 0.000 -0.471) 0.471 7.796 ( 0.000 0.000 1.114) 1.114 7.821 ( 0.000 0.000 -1.133) 1.133 7.834 ( 0.000 0.000 0.877) 0.877 7.850 ( 0.000 0.000 -0.632) 0.632 12.212 ( 0.000 0.000 0.133) 0.133 12.214 ( 0.000 0.000 -0.063) 0.063 12.231 ( 0.000 0.000 0.338) 0.338 12.238 ( 0.000 0.000 -0.231) 0.231 15.632 ( 0.000 0.000 -0.874) 0.874 15.638 ( 0.000 0.000 -1.434) 1.434 15.852 ( 0.000 0.000 0.358) 0.358 15.861 ( 0.000 0.000 -0.269) 0.269 16.022 ( 0.000 0.000 1.649) 1.649 16.060 ( 0.000 0.000 -1.675) 1.675 16.172 ( 0.000 0.000 3.173) 3.173 16.220 ( 0.000 0.000 -1.437) 1.437 16.513 ( 0.000 0.000 1.780) 1.780 16.553 ( 0.000 0.000 -1.844) 1.844 16.641 ( 0.000 0.000 3.644) 3.644 16.705 ( 0.000 0.000 -2.217) 2.217 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 3.049 0.000 7.779) 8.356 0.947 ( 8.628 0.000 17.641) 19.638 0.978 ( -0.954 0.000 -6.364) 6.435 1.271 ( 10.657 0.000 -10.595) 15.028 1.363 ( 6.542 0.000 10.355) 12.249 1.591 ( 6.077 0.000 15.283) 16.447 1.608 ( 0.089 0.000 -5.873) 5.873 1.688 ( 0.996 0.000 -1.722) 1.989 1.703 ( -4.521 0.000 -1.136) 4.662 1.728 ( -1.597 0.000 -2.021) 2.576 1.806 ( 4.446 0.000 1.464) 4.681 1.817 ( -0.749 0.000 4.391) 4.455 1.883 ( 1.421 0.000 -1.190) 1.854 2.029 ( 6.046 0.000 -8.155) 10.151 2.161 ( -0.032 0.000 4.987) 4.987 2.238 ( -0.385 0.000 3.722) 3.742 2.277 ( -6.779 0.000 5.827) 8.939 2.303 ( 2.749 0.000 1.012) 2.929 2.372 ( -6.087 0.000 1.170) 6.198 2.401 ( 2.688 0.000 -5.427) 6.056 2.438 ( -0.958 0.000 -4.279) 4.385 2.463 ( 2.826 0.000 2.207) 3.585 2.492 ( -0.605 0.000 -5.723) 5.755 2.507 ( 4.369 0.000 -1.217) 4.535 2.697 ( 0.039 0.000 2.563) 2.564 2.781 ( -0.397 0.000 -1.529) 1.579 2.802 ( 3.661 0.000 -0.534) 3.699 2.820 ( 1.917 0.000 -2.129) 2.865 2.926 ( 0.379 0.000 5.101) 5.115 2.969 ( 1.305 0.000 0.952) 1.616 3.011 ( 3.780 0.000 -2.448) 4.504 3.051 ( -1.752 0.000 -0.398) 1.797 3.212 ( -3.504 0.000 6.095) 7.030 3.247 ( -0.635 0.000 2.177) 2.268 3.274 ( -0.254 0.000 -0.059) 0.261 3.332 ( -3.376 0.000 -1.163) 3.571 3.373 ( -1.447 0.000 1.326) 1.962 3.423 ( 0.325 0.000 -0.962) 1.015 3.442 ( -1.971 0.000 4.200) 4.640 3.473 ( -2.690 0.000 0.611) 2.759 3.526 ( -2.032 0.000 -1.138) 2.329 3.601 ( -4.748 0.000 -4.978) 6.880 3.660 ( 1.776 0.000 2.218) 2.842 3.723 ( -5.782 0.000 4.034) 7.050 3.736 ( 1.144 0.000 -1.931) 2.244 3.765 ( 0.168 0.000 1.123) 1.135 3.785 ( -2.972 0.000 -1.129) 3.179 3.792 ( 0.202 0.000 -2.973) 2.979 3.821 ( -2.748 0.000 -3.974) 4.832 3.855 ( -6.062 0.000 -4.844) 7.760 4.162 ( -2.154 0.000 4.578) 5.059 4.168 ( 1.611 0.000 1.782) 2.402 4.204 ( 1.010 0.000 -1.347) 1.683 4.205 ( 1.154 0.000 0.510) 1.262 4.333 ( 4.863 0.000 -0.124) 4.865 4.381 ( -3.480 0.000 -2.275) 4.158 4.573 ( -1.153 0.000 1.071) 1.574 4.604 ( -1.634 0.000 -1.735) 2.383 4.739 ( 4.213 0.000 4.216) 5.960 4.858 ( 6.369 0.000 -6.855) 9.357 5.865 ( 1.056 0.000 0.791) 1.319 5.881 ( 0.979 0.000 -0.515) 1.106 5.895 ( 1.866 0.000 0.650) 1.976 5.918 ( 1.947 0.000 -1.426) 2.413 6.039 ( -0.109 0.000 0.971) 0.977 6.053 ( -0.937 0.000 0.301) 0.984 6.056 ( -0.288 0.000 -0.561) 0.630 6.062 ( -1.006 0.000 -0.483) 1.116 7.605 ( -1.093 0.000 0.630) 1.262 7.619 ( -0.565 0.000 -0.629) 0.845 7.683 ( 0.154 0.000 0.382) 0.412 7.698 ( 0.807 0.000 -0.623) 1.020 7.707 ( 0.791 0.000 0.104) 0.798 7.711 ( 0.884 0.000 -0.292) 0.931 7.744 ( -0.296 0.000 1.065) 1.105 7.762 ( -0.469 0.000 -0.307) 0.561 7.793 ( -0.120 0.000 1.068) 1.074 7.826 ( 0.093 0.000 -1.713) 1.715 7.827 ( -0.702 0.000 0.841) 1.096 7.843 ( -0.755 0.000 -0.634) 0.986 12.211 ( -0.057 0.000 0.163) 0.173 12.214 ( -0.002 0.000 -0.121) 0.121 12.233 ( 0.136 0.000 0.295) 0.325 12.238 ( 0.044 0.000 -0.190) 0.195 15.623 ( -0.495 0.000 -0.563) 0.750 15.645 ( 0.261 0.000 -2.082) 2.098 15.811 ( -3.633 0.000 -0.074) 3.634 15.827 ( -3.308 0.000 -1.138) 3.498 16.021 ( -0.107 0.000 1.477) 1.481 16.054 ( -0.607 0.000 -1.426) 1.550 16.159 ( -1.116 0.000 2.921) 3.127 16.193 ( -2.318 0.000 -0.197) 2.326 16.522 ( 0.890 0.000 1.485) 1.731 16.557 ( 0.305 0.000 -1.629) 1.658 16.668 ( 2.554 0.000 3.618) 4.428 16.731 ( 2.000 0.000 -2.074) 2.881 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 3.426 0.000 1.770) 3.856 0.965 ( -0.487 0.000 -4.562) 4.588 1.144 ( 11.673 0.000 16.492) 20.206 1.469 ( 7.994 0.000 -8.549) 11.704 1.506 ( 7.106 0.000 8.524) 11.097 1.575 ( -6.171 0.000 0.215) 6.175 1.577 ( -1.778 0.000 1.977) 2.658 1.673 ( -0.611 0.000 1.437) 1.561 1.699 ( 1.257 0.000 -5.732) 5.869 1.776 ( 2.182 0.000 -2.979) 3.692 1.810 ( 1.131 0.000 1.209) 1.656 1.886 ( -1.195 0.000 -1.674) 2.056 1.945 ( 10.817 0.000 10.342) 14.966 2.112 ( 4.257 0.000 0.258) 4.264 2.149 ( -4.777 0.000 5.026) 6.934 2.192 ( 0.684 0.000 -0.584) 0.899 2.251 ( 1.428 0.000 -2.845) 3.183 2.254 ( -6.674 0.000 -3.619) 7.592 2.347 ( 1.866 0.000 6.325) 6.595 2.404 ( -0.644 0.000 -0.712) 0.960 2.438 ( -0.021 0.000 -0.590) 0.590 2.492 ( -1.579 0.000 -6.976) 7.153 2.543 ( 5.211 0.000 2.997) 6.011 2.594 ( 3.927 0.000 -1.279) 4.130 2.728 ( 3.655 0.000 2.096) 4.213 2.796 ( 3.325 0.000 -1.951) 3.855 2.843 ( 1.942 0.000 0.107) 1.945 2.878 ( 3.421 0.000 -2.658) 4.332 2.936 ( -0.513 0.000 4.957) 4.983 2.990 ( -3.972 0.000 2.672) 4.787 2.997 ( 1.726 0.000 3.921) 4.284 3.076 ( 1.697 0.000 -3.188) 3.612 3.132 ( -4.815 0.000 4.403) 6.525 3.214 ( -7.249 0.000 -0.579) 7.272 3.229 ( -0.729 0.000 2.694) 2.791 3.268 ( -0.675 0.000 -0.501) 0.840 3.367 ( 0.859 0.000 1.555) 1.776 3.406 ( -1.562 0.000 1.118) 1.921 3.422 ( -2.139 0.000 -0.499) 2.196 3.446 ( -0.436 0.000 -4.119) 4.142 3.470 ( -1.792 0.000 1.922) 2.628 3.518 ( -2.834 0.000 -4.491) 5.311 3.588 ( -7.077 0.000 1.575) 7.250 3.667 ( -8.037 0.000 -6.184) 10.141 3.694 ( 1.771 0.000 2.715) 3.242 3.747 ( -0.667 0.000 -0.059) 0.669 3.776 ( 1.455 0.000 0.666) 1.600 3.778 ( -0.844 0.000 -0.800) 1.163 3.799 ( 0.385 0.000 -1.928) 1.966 3.805 ( -1.737 0.000 -2.848) 3.336 4.132 ( -0.841 0.000 1.518) 1.735 4.168 ( -3.010 0.000 -0.568) 3.063 4.205 ( 2.034 0.000 1.051) 2.289 4.226 ( 1.028 0.000 -0.722) 1.257 4.408 ( 3.728 0.000 0.210) 3.734 4.423 ( 3.818 0.000 -1.109) 3.976 4.548 ( -1.249 0.000 0.551) 1.365 4.567 ( -2.135 0.000 -1.129) 2.415 4.815 ( 3.656 0.000 4.375) 5.701 4.913 ( -0.185 0.000 -4.266) 4.270 5.891 ( 1.535 0.000 0.436) 1.595 5.903 ( 1.174 0.000 -0.543) 1.294 5.942 ( 2.933 0.000 0.672) 3.009 5.962 ( 2.523 0.000 -1.171) 2.782 6.031 ( -1.210 0.000 0.355) 1.261 6.036 ( -0.393 0.000 0.408) 0.567 6.038 ( -1.394 0.000 -0.216) 1.411 6.043 ( -1.164 0.000 -0.108) 1.169 7.596 ( 0.237 0.000 0.761) 0.797 7.614 ( -0.047 0.000 -0.778) 0.779 7.688 ( 0.490 0.000 0.582) 0.760 7.707 ( 0.283 0.000 -0.552) 0.620 7.725 ( 1.030 0.000 0.229) 1.055 7.731 ( 0.985 0.000 -0.267) 1.020 7.739 ( -0.647 0.000 0.598) 0.881 7.741 ( -1.408 0.000 0.346) 1.450 7.798 ( 0.492 0.000 0.135) 0.510 7.812 ( -0.722 0.000 0.604) 0.942 7.818 ( -0.741 0.000 -1.611) 1.773 7.825 ( -1.096 0.000 -0.559) 1.231 12.212 ( 0.141 0.000 0.145) 0.202 12.215 ( 0.044 0.000 -0.117) 0.125 12.235 ( 0.077 0.000 0.185) 0.200 12.238 ( -0.072 0.000 -0.106) 0.128 15.618 ( -0.021 0.000 -1.118) 1.118 15.642 ( -0.653 0.000 -2.735) 2.812 15.746 ( -2.662 0.000 -0.918) 2.816 15.762 ( -3.097 0.000 -1.846) 3.605 16.020 ( 0.109 0.000 0.954) 0.960 16.040 ( -0.818 0.000 -0.750) 1.110 16.140 ( -0.758 0.000 2.308) 2.430 16.154 ( -1.656 0.000 1.072) 1.973 16.541 ( 1.094 0.000 0.731) 1.316 16.561 ( 0.108 0.000 -1.040) 1.045 16.717 ( 2.406 0.000 2.817) 3.705 16.757 ( 0.537 0.000 -0.643) 0.838 ======================= Grid point 73 (28/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -1.732 0.000 -2.092) 2.716 0.948 ( 1.732 0.000 -2.092) 2.716 1.362 ( -11.329 0.000 11.669) 16.264 1.362 ( 11.329 0.000 11.669) 16.264 1.562 ( -0.192 0.000 1.717) 1.727 1.562 ( 0.192 0.000 1.717) 1.727 1.648 ( -5.985 0.000 -12.614) 13.962 1.648 ( 5.985 0.000 -12.614) 13.962 1.730 ( -5.032 0.000 6.828) 8.482 1.730 ( 5.032 0.000 6.828) 8.482 1.855 ( -1.858 0.000 -1.093) 2.155 1.855 ( 1.858 0.000 -1.093) 2.155 2.130 ( -6.260 0.000 5.953) 8.639 2.130 ( 6.260 0.000 5.953) 8.639 2.145 ( -4.021 0.000 -1.463) 4.278 2.145 ( 4.021 0.000 -1.463) 4.278 2.221 ( -4.169 0.000 -2.556) 4.890 2.221 ( 4.169 0.000 -2.556) 4.890 2.394 ( -3.420 0.000 4.038) 5.292 2.394 ( 3.420 0.000 4.038) 5.292 2.434 ( -3.443 0.000 -4.933) 6.016 2.434 ( 3.443 0.000 -4.933) 6.016 2.613 ( -1.641 0.000 0.375) 1.683 2.613 ( 1.641 0.000 0.375) 1.683 2.828 ( -6.072 0.000 5.314) 8.069 2.828 ( 6.072 0.000 5.314) 8.069 2.890 ( -2.111 0.000 0.276) 2.129 2.890 ( 2.111 0.000 0.276) 2.129 2.927 ( -5.604 0.000 1.644) 5.840 2.927 ( 5.604 0.000 1.644) 5.840 3.051 ( -3.540 0.000 0.399) 3.562 3.051 ( 3.540 0.000 0.399) 3.562 3.101 ( -3.588 0.000 0.062) 3.589 3.101 ( 3.588 0.000 0.062) 3.589 3.242 ( -1.756 0.000 0.382) 1.797 3.242 ( 1.756 0.000 0.382) 1.797 3.398 ( -0.617 0.000 -0.703) 0.935 3.398 ( 0.617 0.000 -0.703) 0.935 3.402 ( -2.129 0.000 2.207) 3.067 3.402 ( 2.129 0.000 2.207) 3.067 3.489 ( -1.156 0.000 -2.456) 2.714 3.489 ( 1.156 0.000 -2.456) 2.714 3.538 ( -4.461 0.000 -5.773) 7.296 3.538 ( 4.461 0.000 -5.773) 7.296 3.725 ( -1.493 0.000 1.758) 2.307 3.725 ( 1.493 0.000 1.758) 2.307 3.779 ( -0.870 0.000 -1.635) 1.852 3.779 ( 0.870 0.000 -1.635) 1.852 3.798 ( -0.627 0.000 -0.449) 0.772 3.798 ( 0.627 0.000 -0.449) 0.772 4.132 ( -0.862 0.000 0.204) 0.886 4.132 ( 0.862 0.000 0.204) 0.886 4.232 ( -0.596 0.000 0.114) 0.607 4.232 ( 0.596 0.000 0.114) 0.607 4.455 ( -0.591 0.000 -0.199) 0.624 4.455 ( 0.591 0.000 -0.199) 0.624 4.539 ( -0.553 0.000 -0.263) 0.612 4.539 ( 0.553 0.000 -0.263) 0.612 4.877 ( -2.984 0.000 0.564) 3.037 4.877 ( 2.984 0.000 0.564) 3.037 5.912 ( -0.408 0.000 -0.185) 0.448 5.912 ( 0.408 0.000 -0.185) 0.448 5.987 ( -1.019 0.000 -0.054) 1.020 5.987 ( 1.019 0.000 -0.054) 1.020 6.020 ( -0.265 0.000 0.187) 0.324 6.020 ( 0.265 0.000 0.187) 0.324 6.025 ( -0.298 0.000 -0.007) 0.298 6.025 ( 0.298 0.000 -0.007) 0.298 7.608 ( -0.720 0.000 0.077) 0.725 7.608 ( 0.720 0.000 0.077) 0.725 7.704 ( -1.074 0.000 0.922) 1.415 7.704 ( 1.074 0.000 0.922) 1.415 7.725 ( -0.693 0.000 -0.735) 1.010 7.725 ( 0.693 0.000 -0.735) 1.010 7.739 ( -0.267 0.000 0.108) 0.288 7.739 ( 0.267 0.000 0.108) 0.288 7.807 ( -0.496 0.000 -0.602) 0.779 7.807 ( 0.496 0.000 -0.602) 0.779 7.808 ( -0.479 0.000 -0.106) 0.490 7.808 ( 0.479 0.000 -0.106) 0.490 12.215 ( -0.106 0.000 0.029) 0.110 12.215 ( 0.106 0.000 0.029) 0.110 12.236 ( -0.098 0.000 0.023) 0.100 12.236 ( 0.098 0.000 0.023) 0.100 15.625 ( -0.844 0.000 -2.377) 2.523 15.625 ( 0.844 0.000 -2.377) 2.523 15.726 ( -0.537 0.000 -1.519) 1.611 15.726 ( 0.537 0.000 -1.519) 1.611 16.027 ( -0.552 0.000 0.140) 0.570 16.027 ( 0.552 0.000 0.140) 0.570 16.135 ( -0.344 0.000 1.697) 1.731 16.135 ( 0.344 0.000 1.697) 1.731 16.558 ( -0.561 0.000 -0.196) 0.594 16.558 ( 0.561 0.000 -0.196) 0.594 16.751 ( -1.113 0.000 1.240) 1.666 16.751 ( 1.113 0.000 1.240) 1.666 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 2.161 8.863) 9.123 0.900 ( 0.000 7.652 6.370) 9.956 1.144 ( 0.000 1.658 2.633) 3.111 1.181 ( 0.000 14.529 -1.535) 14.609 1.335 ( 0.000 2.057 0.945) 2.263 1.509 ( 0.000 -6.508 -10.933) 12.724 1.602 ( 0.000 -6.583 0.451) 6.599 1.614 ( 0.000 -0.841 8.564) 8.605 1.664 ( 0.000 3.987 8.742) 9.608 1.752 ( 0.000 -1.843 -0.645) 1.953 1.781 ( 0.000 2.480 -0.344) 2.504 1.860 ( 0.000 1.968 4.049) 4.501 1.966 ( 0.000 5.931 2.608) 6.479 2.083 ( 0.000 6.761 -6.048) 9.071 2.143 ( 0.000 -2.490 5.380) 5.928 2.159 ( 0.000 -5.248 -1.013) 5.345 2.226 ( 0.000 -8.409 -3.389) 9.067 2.266 ( 0.000 -2.811 -1.337) 3.113 2.338 ( 0.000 4.471 4.284) 6.192 2.421 ( 0.000 0.323 -5.449) 5.458 2.479 ( 0.000 3.282 2.165) 3.932 2.506 ( 0.000 4.472 -0.894) 4.560 2.557 ( 0.000 5.939 -1.595) 6.150 2.583 ( 0.000 5.146 -3.516) 6.233 2.759 ( 0.000 2.495 2.258) 3.364 2.779 ( 0.000 2.155 -0.158) 2.160 2.818 ( 0.000 0.800 4.858) 4.924 2.829 ( 0.000 3.932 -0.095) 3.933 2.939 ( 0.000 -0.837 0.548) 1.000 2.973 ( 0.000 3.772 -1.926) 4.236 2.992 ( 0.000 4.739 0.016) 4.740 3.069 ( 0.000 0.118 0.341) 0.361 3.161 ( 0.000 -7.274 2.803) 7.796 3.195 ( 0.000 -6.892 0.152) 6.894 3.235 ( 0.000 -3.241 3.805) 4.998 3.280 ( 0.000 -6.483 -4.005) 7.620 3.332 ( 0.000 -6.873 0.221) 6.876 3.392 ( 0.000 -4.070 -0.504) 4.101 3.466 ( 0.000 -2.045 4.106) 4.587 3.472 ( 0.000 -2.018 3.225) 3.804 3.517 ( 0.000 -1.995 1.736) 2.645 3.578 ( 0.000 -1.536 0.737) 1.704 3.619 ( 0.000 -7.114 -5.404) 8.934 3.667 ( 0.000 -3.289 -0.273) 3.300 3.680 ( 0.000 -3.511 -1.956) 4.019 3.698 ( 0.000 0.253 -7.362) 7.366 3.835 ( 0.000 0.962 1.163) 1.509 3.863 ( 0.000 -5.249 -1.131) 5.369 3.932 ( 0.000 6.985 1.655) 7.178 3.984 ( 0.000 6.107 -2.673) 6.666 4.127 ( 0.000 -0.586 1.083) 1.231 4.155 ( 0.000 -1.625 -0.515) 1.705 4.200 ( 0.000 -0.692 5.628) 5.670 4.232 ( 0.000 3.787 1.280) 3.998 4.283 ( 0.000 0.636 -0.347) 0.725 4.324 ( 0.000 -7.664 -0.686) 7.695 4.646 ( 0.000 1.998 0.958) 2.216 4.680 ( 0.000 2.301 2.160) 3.156 4.735 ( 0.000 2.189 -1.446) 2.623 4.752 ( 0.000 2.938 -8.042) 8.562 5.867 ( 0.000 0.866 0.562) 1.033 5.873 ( 0.000 0.164 -0.127) 0.207 5.890 ( 0.000 1.224 0.310) 1.263 5.901 ( 0.000 0.546 -0.972) 1.115 6.028 ( 0.000 -0.577 0.892) 1.062 6.042 ( 0.000 -0.565 -0.426) 0.707 6.084 ( 0.000 1.159 0.504) 1.264 6.101 ( 0.000 1.673 -0.953) 1.926 7.632 ( 0.000 1.108 0.287) 1.145 7.636 ( 0.000 0.373 -0.029) 0.374 7.665 ( 0.000 -1.130 0.125) 1.136 7.670 ( 0.000 -1.915 -0.043) 1.916 7.684 ( 0.000 -0.421 -0.498) 0.653 7.685 ( 0.000 -0.411 -0.697) 0.809 7.773 ( 0.000 -2.002 1.246) 2.358 7.775 ( 0.000 1.828 0.771) 1.984 7.789 ( 0.000 1.498 -0.438) 1.560 7.799 ( 0.000 -2.050 -1.142) 2.347 7.842 ( 0.000 0.602 0.483) 0.772 7.853 ( 0.000 0.157 -0.502) 0.526 12.213 ( 0.000 0.087 0.153) 0.176 12.216 ( 0.000 0.140 -0.095) 0.169 12.228 ( 0.000 -0.265 0.324) 0.419 12.235 ( 0.000 -0.288 -0.229) 0.368 15.647 ( 0.000 1.494 -0.959) 1.775 15.649 ( 0.000 1.123 -1.165) 1.618 15.852 ( 0.000 -0.213 0.312) 0.378 15.863 ( 0.000 0.035 -0.488) 0.489 16.020 ( 0.000 1.057 2.684) 2.884 16.071 ( 0.000 1.083 -2.022) 2.293 16.200 ( 0.000 1.329 1.826) 2.259 16.222 ( 0.000 -0.106 -0.241) 0.263 16.485 ( 0.000 -2.224 1.383) 2.619 16.511 ( 0.000 -3.577 -0.647) 3.635 16.659 ( 0.000 1.463 2.324) 2.746 16.710 ( 0.000 0.259 -2.225) 2.240 ======================= Grid point 78 (30/36) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 4.502 2.006 7.412) 8.902 0.949 ( 4.296 6.436 3.406) 8.454 1.159 ( 0.780 11.593 4.058) 12.308 1.236 ( 7.274 1.182 1.577) 7.537 1.364 ( 2.670 -0.552 0.596) 2.791 1.525 ( 0.627 -6.663 -5.592) 8.721 1.595 ( 0.536 -4.017 0.903) 4.152 1.621 ( 0.935 -3.985 -3.877) 5.637 1.696 ( 2.011 3.284 5.357) 6.598 1.763 ( -1.060 3.046 -2.748) 4.237 1.839 ( 8.530 3.259 6.336) 11.114 1.907 ( 1.157 2.506 4.090) 4.934 1.946 ( 0.849 3.602 5.085) 6.289 2.051 ( -2.497 -2.434 0.033) 3.487 2.130 ( -1.530 -1.843 0.309) 2.415 2.195 ( 0.939 -3.679 -0.582) 3.841 2.230 ( 2.141 -5.209 -2.751) 6.267 2.260 ( -2.257 2.614 -5.188) 6.233 2.337 ( -2.932 2.502 5.596) 6.795 2.389 ( -1.955 -0.817 -1.793) 2.776 2.419 ( -1.781 0.495 1.636) 2.469 2.520 ( 2.438 2.540 -5.590) 6.606 2.579 ( 0.579 6.399 -0.253) 6.430 2.600 ( 3.552 7.826 -1.331) 8.697 2.728 ( -2.213 0.551 3.670) 4.321 2.775 ( -0.869 0.413 -0.680) 1.178 2.832 ( -0.123 1.266 -0.277) 1.302 2.841 ( 1.847 2.537 1.348) 3.415 2.954 ( -0.021 -0.139 2.132) 2.137 3.005 ( 3.257 3.888 0.758) 5.128 3.034 ( 3.627 4.104 -1.086) 5.584 3.048 ( -1.644 -1.113 0.492) 2.045 3.154 ( -1.950 -6.383 1.719) 6.892 3.182 ( -1.095 -3.618 3.377) 5.069 3.228 ( 1.080 -4.644 -0.271) 4.776 3.271 ( -2.137 -5.408 -1.976) 6.141 3.329 ( -0.089 -5.809 -0.097) 5.811 3.371 ( -1.116 -4.913 -1.798) 5.350 3.445 ( -1.576 0.479 2.896) 3.332 3.451 ( -1.862 -0.369 2.649) 3.259 3.506 ( -1.644 -2.570 1.471) 3.387 3.583 ( 0.675 -0.926 1.429) 1.832 3.616 ( -1.337 -8.215 -2.276) 8.629 3.640 ( -1.624 -1.189 0.058) 2.014 3.687 ( -0.678 -0.180 -5.784) 5.827 3.712 ( 1.674 -1.650 -3.819) 4.485 3.814 ( -1.940 1.676 2.004) 3.254 3.856 ( -0.477 0.042 -2.024) 2.080 3.915 ( -1.250 7.231 1.281) 7.449 3.963 ( -1.678 6.802 -2.195) 7.342 4.126 ( -1.160 -1.744 2.943) 3.613 4.157 ( 0.549 -1.686 -0.132) 1.778 4.186 ( 0.005 -0.900 1.180) 1.484 4.218 ( -2.733 0.187 -0.119) 2.742 4.311 ( 3.267 -2.503 0.932) 4.220 4.347 ( 2.391 -1.112 -2.157) 3.407 4.623 ( -1.833 1.605 -0.074) 2.438 4.641 ( -3.725 5.090 -1.481) 6.479 4.728 ( 2.921 -1.194 4.163) 5.224 4.842 ( 3.700 -1.555 -6.265) 7.441 5.876 ( 1.095 0.693 0.560) 1.411 5.886 ( 1.224 0.198 -0.214) 1.258 5.903 ( 1.368 1.116 0.513) 1.838 5.917 ( 1.597 0.327 -0.898) 1.861 6.028 ( 0.060 -0.590 0.859) 1.043 6.042 ( -0.086 -0.520 -0.394) 0.658 6.071 ( -1.413 0.894 0.442) 1.730 6.086 ( -1.520 1.280 -0.748) 2.123 7.614 ( -1.078 0.841 0.744) 1.556 7.629 ( -0.558 0.998 -0.591) 1.287 7.676 ( 0.723 -0.762 0.100) 1.055 7.683 ( 0.765 -1.635 -0.202) 1.816 7.692 ( 0.874 -0.678 -0.015) 1.106 7.697 ( 1.066 -0.397 -0.594) 1.283 7.766 ( -0.554 -1.073 0.894) 1.503 7.775 ( -0.249 1.652 0.715) 1.818 7.778 ( -0.264 0.163 -0.104) 0.327 7.803 ( -0.261 -1.694 -1.299) 2.151 7.835 ( -0.646 0.535 0.717) 1.103 7.853 ( -0.228 0.470 -1.034) 1.159 12.212 ( -0.017 0.138 0.169) 0.219 12.216 ( 0.021 0.165 -0.141) 0.219 12.230 ( 0.120 -0.286 0.291) 0.425 12.235 ( 0.051 -0.282 -0.204) 0.352 15.637 ( -0.560 1.374 -0.625) 1.610 15.655 ( 0.144 1.012 -1.778) 2.051 15.809 ( -3.798 -0.271 -0.257) 3.817 15.826 ( -3.576 -0.181 -1.442) 3.860 16.027 ( 0.670 1.303 2.480) 2.880 16.071 ( -0.056 1.601 -1.623) 2.280 16.175 ( -2.130 0.648 1.806) 2.867 16.192 ( -2.446 -0.061 0.184) 2.453 16.511 ( 2.198 -1.066 1.595) 2.917 16.541 ( 2.357 -1.757 -0.845) 3.059 16.665 ( 0.738 0.032 2.697) 2.796 16.718 ( 0.626 -1.110 -1.974) 2.350 ======================= Grid point 79 (31/36) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 3.988 5.178 1.279) 6.660 1.016 ( 2.063 5.473 -2.264) 6.272 1.228 ( 7.005 8.260 10.401) 15.016 1.405 ( 7.160 -3.337 -2.864) 8.402 1.410 ( 4.113 -6.212 6.981) 10.210 1.511 ( -0.985 -4.864 1.193) 5.104 1.604 ( -3.651 1.062 1.893) 4.247 1.648 ( 3.320 -2.119 -3.925) 5.561 1.753 ( 0.538 3.175 -1.369) 3.499 1.772 ( 4.774 0.799 -2.770) 5.577 1.845 ( -2.254 1.648 1.846) 3.347 1.945 ( 0.845 4.641 -2.037) 5.139 2.014 ( -0.692 -4.162 5.390) 6.845 2.071 ( 6.381 2.925 2.763) 7.543 2.089 ( -1.113 -8.957 3.054) 9.528 2.129 ( -4.334 -6.955 -3.741) 9.009 2.211 ( -4.693 -0.187 1.082) 4.820 2.262 ( -5.883 -0.569 0.220) 5.914 2.289 ( 2.818 1.480 -3.974) 5.091 2.310 ( -0.354 2.133 -1.440) 2.597 2.513 ( 6.765 -0.410 3.357) 7.563 2.572 ( 1.948 1.647 0.549) 2.609 2.614 ( 2.769 3.997 0.213) 4.867 2.660 ( 1.555 8.298 -1.212) 8.529 2.721 ( 2.525 -1.290 2.112) 3.536 2.767 ( 1.526 -2.695 -1.947) 3.658 2.833 ( 0.617 0.726 1.969) 2.187 2.873 ( 1.406 3.220 -0.153) 3.517 2.938 ( -1.294 -1.175 1.689) 2.431 2.970 ( -4.434 -3.364 1.382) 5.735 3.047 ( -4.271 -1.776 1.479) 4.857 3.052 ( -3.250 -1.549 0.668) 3.662 3.132 ( 3.502 2.623 2.479) 5.029 3.191 ( 0.832 -0.776 0.498) 1.242 3.219 ( -0.194 0.237 2.326) 2.346 3.265 ( 1.091 0.714 -0.843) 1.552 3.329 ( 0.491 -5.192 -0.412) 5.232 3.366 ( -0.166 -6.623 -3.466) 7.477 3.419 ( -0.306 -0.629 2.022) 2.140 3.450 ( 1.357 3.634 1.030) 4.013 3.467 ( -1.378 0.891 -0.123) 1.645 3.553 ( -5.081 -3.352 -5.801) 8.409 3.564 ( -2.713 1.833 2.487) 4.112 3.596 ( -3.515 0.781 0.899) 3.711 3.696 ( 1.514 -1.667 -1.918) 2.958 3.732 ( 0.396 -0.093 -3.643) 3.665 3.788 ( -0.330 3.974 1.436) 4.238 3.840 ( -1.510 4.083 -2.913) 5.238 3.903 ( 0.117 7.142 1.001) 7.213 3.934 ( -1.394 7.513 -1.386) 7.766 4.102 ( -0.691 -2.490 1.432) 2.954 4.141 ( -2.624 -2.058 -1.179) 3.538 4.193 ( 1.282 -1.204 0.792) 1.929 4.205 ( 1.450 -2.068 -0.182) 2.532 4.370 ( 2.268 -3.809 -0.258) 4.440 4.387 ( 1.251 -2.560 -1.844) 3.394 4.586 ( -1.561 2.662 0.374) 3.109 4.594 ( -1.476 2.912 -0.313) 3.279 4.781 ( 2.592 -3.307 3.940) 5.760 4.866 ( -0.935 -4.440 -3.541) 5.755 5.904 ( 1.663 0.963 0.431) 1.969 5.913 ( 1.414 0.579 -0.261) 1.550 5.938 ( 2.257 0.032 0.693) 2.361 5.953 ( 1.988 -0.387 -0.631) 2.122 6.027 ( -0.450 -0.643 0.731) 1.072 6.036 ( -0.478 -0.116 -0.053) 0.495 6.038 ( -1.736 0.207 0.165) 1.756 6.053 ( -1.743 0.695 -0.597) 1.969 7.605 ( 0.186 1.060 0.774) 1.326 7.622 ( -0.180 1.007 -0.654) 1.215 7.685 ( 0.385 -0.271 0.396) 0.615 7.694 ( 0.618 -1.135 -0.051) 1.293 7.707 ( 0.217 -1.353 0.484) 1.453 7.714 ( 0.391 -0.624 -0.551) 0.920 7.756 ( -0.140 0.349 0.251) 0.453 7.769 ( -0.367 1.377 -0.359) 1.469 7.783 ( 0.462 -0.579 0.164) 0.759 7.794 ( -0.331 -1.483 -0.895) 1.764 7.822 ( -0.584 0.762 0.578) 1.120 7.840 ( -1.074 0.710 -1.115) 1.703 12.213 ( 0.143 0.170 0.145) 0.265 12.217 ( 0.044 0.181 -0.128) 0.226 12.232 ( 0.079 -0.295 0.190) 0.360 12.235 ( -0.071 -0.267 -0.132) 0.306 15.630 ( -0.118 1.221 -1.162) 1.690 15.651 ( -0.575 0.949 -2.511) 2.745 15.741 ( -2.884 -0.553 -1.153) 3.155 15.756 ( -3.296 -0.556 -2.074) 3.934 16.042 ( 0.833 2.044 1.607) 2.730 16.067 ( -0.379 2.466 -0.815) 2.624 16.140 ( -1.331 -0.079 1.686) 2.150 16.151 ( -1.806 -0.080 0.792) 1.973 16.549 ( 1.669 0.521 1.207) 2.125 16.572 ( 0.739 0.715 -0.811) 1.309 16.687 ( 1.552 -2.643 2.643) 4.047 16.725 ( -0.058 -2.894 -0.661) 2.969 ======================= Grid point 80 (32/36) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -1.149 6.785 -2.347) 7.270 1.023 ( 1.149 6.785 -2.347) 7.270 1.371 ( -6.052 -1.122 5.729) 8.409 1.371 ( 6.052 -1.122 5.729) 8.409 1.515 ( -3.275 -0.603 3.941) 5.159 1.515 ( 3.275 -0.603 3.941) 5.159 1.595 ( -8.251 -3.149 1.842) 9.022 1.595 ( 8.251 -3.149 1.842) 9.022 1.799 ( -2.731 2.247 -0.541) 3.578 1.799 ( 2.731 2.247 -0.541) 3.578 1.888 ( -4.954 2.446 -3.896) 6.760 1.888 ( 4.954 2.446 -3.896) 6.760 2.063 ( -3.389 -9.386 -3.315) 10.515 2.063 ( 3.389 -9.386 -3.315) 10.515 2.088 ( -1.765 -4.008 0.074) 4.380 2.088 ( 1.765 -4.008 0.074) 4.380 2.182 ( -2.454 1.943 3.729) 4.869 2.182 ( 2.454 1.943 3.729) 4.869 2.318 ( -0.132 0.611 -2.358) 2.440 2.318 ( 0.132 0.611 -2.358) 2.440 2.587 ( -0.874 -0.099 2.465) 2.617 2.587 ( 0.874 -0.099 2.465) 2.617 2.656 ( -1.391 5.203 0.594) 5.419 2.656 ( 1.391 5.203 0.594) 5.419 2.788 ( -3.347 -0.610 2.595) 4.279 2.788 ( 3.347 -0.610 2.595) 4.279 2.880 ( -3.806 -3.081 1.684) 5.178 2.880 ( 3.806 -3.081 1.684) 5.178 2.915 ( -4.472 0.837 0.592) 4.588 2.915 ( 4.472 0.837 0.592) 4.588 2.973 ( -3.109 -2.707 -0.108) 4.124 2.973 ( 3.109 -2.707 -0.108) 4.124 3.200 ( -2.559 3.887 1.697) 4.954 3.200 ( 2.559 3.887 1.697) 4.954 3.237 ( -2.736 1.084 2.259) 3.710 3.237 ( 2.736 1.084 2.259) 3.710 3.359 ( -2.177 -5.173 -1.396) 5.783 3.359 ( 2.177 -5.173 -1.396) 5.783 3.443 ( -4.387 -1.058 -3.636) 5.795 3.443 ( 4.387 -1.058 -3.636) 5.795 3.487 ( -1.139 3.749 -0.568) 3.959 3.487 ( 1.139 3.749 -0.568) 3.959 3.527 ( -1.609 3.017 0.437) 3.447 3.527 ( 1.609 3.017 0.437) 3.447 3.724 ( -1.195 -0.664 -1.386) 1.947 3.724 ( 1.195 -0.664 -1.386) 1.947 3.805 ( -1.876 4.415 -1.700) 5.089 3.805 ( 1.876 4.415 -1.700) 5.089 3.913 ( -0.830 7.420 0.095) 7.467 3.913 ( 0.830 7.420 0.095) 7.467 4.105 ( -1.022 -2.234 -0.148) 2.461 4.105 ( 1.022 -2.234 -0.148) 2.461 4.218 ( -0.523 -1.596 -0.022) 1.680 4.218 ( 0.523 -1.596 -0.022) 1.680 4.390 ( -0.433 -5.219 -0.948) 5.322 4.390 ( 0.433 -5.219 -0.948) 5.322 4.577 ( -0.400 2.805 0.361) 2.856 4.577 ( 0.400 2.805 0.361) 2.856 4.828 ( -2.550 -4.620 0.675) 5.320 4.828 ( 2.550 -4.620 0.675) 5.320 5.926 ( -0.323 1.176 0.133) 1.227 5.926 ( 0.323 1.176 0.133) 1.227 5.972 ( -0.719 -1.131 0.009) 1.340 5.972 ( 0.719 -1.131 0.009) 1.340 6.016 ( -0.451 -0.216 0.659) 0.827 6.016 ( 0.451 -0.216 0.659) 0.827 6.033 ( -0.272 0.347 -0.507) 0.672 6.033 ( 0.272 0.347 -0.507) 0.672 7.615 ( -0.659 0.944 0.194) 1.167 7.615 ( 0.659 0.944 0.194) 1.167 7.696 ( -0.781 -0.673 0.756) 1.278 7.696 ( 0.781 -0.673 0.756) 1.278 7.708 ( -0.748 -0.983 -0.499) 1.332 7.708 ( 0.748 -0.983 -0.499) 1.332 7.762 ( -0.375 0.828 -0.528) 1.052 7.762 ( 0.375 0.828 -0.528) 1.052 7.790 ( -0.268 -0.829 -0.113) 0.879 7.790 ( 0.268 -0.829 -0.113) 0.879 7.821 ( -0.661 0.936 -0.350) 1.198 7.821 ( 0.661 0.936 -0.350) 1.198 12.216 ( -0.109 0.170 0.026) 0.204 12.216 ( 0.109 0.170 0.026) 0.204 12.233 ( -0.112 -0.277 0.011) 0.299 12.233 ( 0.112 -0.277 0.011) 0.299 15.637 ( -0.799 1.126 -2.422) 2.788 15.637 ( 0.799 1.126 -2.422) 2.788 15.718 ( -0.574 -0.785 -1.605) 1.876 15.718 ( 0.574 -0.785 -1.605) 1.876 16.057 ( -0.728 2.740 0.335) 2.854 16.057 ( 0.728 2.740 0.335) 2.854 16.130 ( -0.317 -0.316 1.303) 1.378 16.130 ( 0.317 -0.316 1.303) 1.378 16.571 ( -0.708 1.171 0.158) 1.378 16.571 ( 0.708 1.171 0.158) 1.378 16.714 ( -1.093 -3.480 1.183) 3.835 16.714 ( 1.093 -3.480 1.183) 3.835 ======================= Grid point 84 (33/36) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.000 6.576 2.467) 7.024 1.004 ( 0.000 1.745 -2.330) 2.911 1.238 ( 0.000 6.480 9.540) 11.533 1.339 ( 0.000 -3.345 1.100) 3.521 1.382 ( 0.000 3.646 0.269) 3.656 1.462 ( 0.000 -2.081 -5.208) 5.608 1.518 ( 0.000 -2.937 1.798) 3.444 1.528 ( 0.000 3.063 2.163) 3.749 1.642 ( 0.000 -1.871 -0.253) 1.888 1.743 ( 0.000 0.261 -6.816) 6.821 1.906 ( 0.000 -3.479 5.967) 6.908 1.914 ( 0.000 -2.798 2.146) 3.526 1.981 ( 0.000 3.137 2.643) 4.102 1.993 ( 0.000 -0.668 0.115) 0.678 2.129 ( 0.000 4.918 3.039) 5.781 2.140 ( 0.000 1.992 3.854) 4.338 2.163 ( 0.000 -2.196 -0.036) 2.196 2.315 ( 0.000 -2.334 -4.330) 4.919 2.434 ( 0.000 3.581 0.376) 3.601 2.463 ( 0.000 5.280 0.397) 5.295 2.572 ( 0.000 4.882 3.733) 6.145 2.606 ( 0.000 3.376 1.495) 3.692 2.612 ( 0.000 1.947 -3.686) 4.169 2.639 ( 0.000 0.403 -5.518) 5.533 2.766 ( 0.000 0.337 4.703) 4.715 2.784 ( 0.000 -1.408 4.563) 4.775 2.847 ( 0.000 1.287 -0.865) 1.551 2.856 ( 0.000 -0.924 -1.944) 2.152 3.000 ( 0.000 1.503 4.067) 4.336 3.004 ( 0.000 -1.510 1.129) 1.886 3.049 ( 0.000 0.147 0.579) 0.598 3.078 ( 0.000 -1.285 -0.601) 1.419 3.088 ( 0.000 1.743 1.807) 2.510 3.117 ( 0.000 3.674 -1.820) 4.100 3.138 ( 0.000 -3.874 -0.264) 3.883 3.140 ( 0.000 -4.783 -2.197) 5.264 3.216 ( 0.000 -3.655 1.052) 3.803 3.286 ( 0.000 -6.729 -3.091) 7.405 3.372 ( 0.000 -4.223 -1.140) 4.374 3.385 ( 0.000 -5.766 0.156) 5.768 3.529 ( 0.000 -1.050 -1.202) 1.596 3.530 ( 0.000 -0.926 -0.423) 1.018 3.582 ( 0.000 5.181 5.408) 7.489 3.651 ( 0.000 0.020 -1.720) 1.720 3.661 ( 0.000 0.382 -1.583) 1.629 3.692 ( 0.000 -3.216 -1.284) 3.463 3.762 ( 0.000 -2.303 -1.487) 2.742 3.793 ( 0.000 -3.586 -2.397) 4.314 4.050 ( 0.000 4.150 2.337) 4.763 4.065 ( 0.000 1.769 0.997) 2.031 4.138 ( 0.000 0.662 0.532) 0.850 4.140 ( 0.000 2.051 0.014) 2.051 4.179 ( 0.000 -1.420 1.933) 2.399 4.203 ( 0.000 -4.823 0.905) 4.907 4.294 ( 0.000 1.736 -1.525) 2.311 4.302 ( 0.000 0.754 -1.738) 1.894 4.675 ( 0.000 0.901 3.472) 3.586 4.686 ( 0.000 -0.378 3.697) 3.716 4.777 ( 0.000 1.835 -4.254) 4.633 4.793 ( 0.000 0.558 -6.930) 6.952 5.878 ( 0.000 0.223 -0.148) 0.268 5.878 ( 0.000 0.271 -0.100) 0.288 5.912 ( 0.000 0.810 0.359) 0.886 5.915 ( 0.000 0.478 -0.113) 0.491 6.027 ( 0.000 0.499 0.995) 1.113 6.036 ( 0.000 -0.240 0.244) 0.342 6.102 ( 0.000 0.767 0.226) 0.800 6.114 ( 0.000 -0.283 -0.722) 0.776 7.622 ( 0.000 -0.653 -0.152) 0.670 7.627 ( 0.000 -1.134 -0.573) 1.270 7.674 ( 0.000 2.100 0.506) 2.161 7.678 ( 0.000 0.023 -0.402) 0.403 7.680 ( 0.000 -0.105 -0.457) 0.469 7.689 ( 0.000 2.248 -0.692) 2.352 7.727 ( 0.000 -2.496 0.923) 2.661 7.747 ( 0.000 -3.001 -0.935) 3.144 7.806 ( 0.000 1.089 0.488) 1.193 7.811 ( 0.000 0.597 0.043) 0.598 7.851 ( 0.000 0.269 -0.040) 0.272 7.854 ( 0.000 -0.084 -0.324) 0.335 12.216 ( 0.000 0.250 0.204) 0.323 12.220 ( 0.000 0.235 -0.097) 0.254 12.222 ( 0.000 -0.259 0.216) 0.337 12.228 ( 0.000 -0.408 -0.207) 0.458 15.674 ( 0.000 1.166 -0.655) 1.337 15.677 ( 0.000 1.068 -0.844) 1.362 15.843 ( 0.000 -0.261 -0.210) 0.335 15.853 ( 0.000 -1.005 -1.019) 1.431 16.081 ( 0.000 4.573 1.453) 4.798 16.105 ( 0.000 2.301 -0.742) 2.418 16.187 ( 0.000 -2.305 1.484) 2.741 16.194 ( 0.000 -3.024 0.673) 3.098 16.453 ( 0.000 -0.899 0.794) 1.199 16.455 ( 0.000 -1.486 0.735) 1.657 16.687 ( 0.000 1.374 0.521) 1.469 16.707 ( 0.000 -0.646 -1.276) 1.430 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 2.610 5.129 3.078) 6.526 1.024 ( 2.247 -0.072 -2.506) 3.367 1.280 ( 4.138 4.891 8.174) 10.386 1.359 ( 1.692 -2.531 -0.393) 3.070 1.388 ( 0.709 4.823 1.243) 5.031 1.444 ( 0.490 0.248 0.874) 1.032 1.551 ( 3.015 2.468 2.486) 4.622 1.590 ( 2.400 4.732 -2.948) 6.070 1.694 ( 6.253 -8.492 1.592) 10.665 1.766 ( -0.034 4.747 -3.204) 5.727 1.799 ( -3.363 -9.954 -1.741) 10.650 1.898 ( 1.492 -6.300 -1.537) 6.654 1.980 ( -2.813 1.444 3.279) 4.555 1.999 ( -2.567 -0.070 3.832) 4.613 2.084 ( -3.739 1.171 -0.498) 3.950 2.138 ( -3.415 -2.199 -2.690) 4.872 2.252 ( 8.983 5.910 5.903) 12.266 2.353 ( 0.824 -0.223 2.244) 2.401 2.399 ( -2.399 3.642 -3.221) 5.421 2.424 ( -2.687 4.118 0.539) 4.947 2.510 ( -2.711 6.539 0.671) 7.110 2.545 ( -0.758 0.724 -3.136) 3.307 2.671 ( 0.929 1.044 3.229) 3.518 2.691 ( -2.746 -0.443 4.411) 5.215 2.743 ( 0.844 4.286 -0.222) 4.374 2.772 ( -0.600 0.790 -3.811) 3.938 2.837 ( 0.806 -2.743 2.489) 3.791 2.865 ( 0.440 -2.013 -0.302) 2.082 2.944 ( -2.306 -0.285 3.181) 3.939 2.969 ( -3.400 -3.210 2.375) 5.244 3.051 ( 0.248 0.626 -0.286) 0.732 3.062 ( -2.642 -2.570 1.455) 3.962 3.108 ( 0.650 0.661 1.323) 1.616 3.150 ( 3.555 -0.620 -1.977) 4.115 3.176 ( 3.160 0.773 1.112) 3.439 3.207 ( 0.936 -1.639 -1.233) 2.254 3.217 ( 5.156 -1.588 -2.323) 5.874 3.267 ( -0.572 -3.960 -3.870) 5.567 3.391 ( 1.037 -2.586 1.838) 3.338 3.424 ( 2.568 -5.690 0.182) 6.245 3.504 ( -1.037 0.891 0.966) 1.674 3.529 ( 0.173 0.118 -0.905) 0.929 3.583 ( 0.093 2.654 4.159) 4.935 3.635 ( -1.248 -0.880 -0.312) 1.559 3.694 ( 2.043 -0.097 -3.312) 3.893 3.704 ( 1.548 0.010 -3.373) 3.711 3.785 ( 2.072 -1.555 -0.361) 2.616 3.819 ( 2.226 -3.417 -2.608) 4.841 4.035 ( -1.209 4.416 1.793) 4.917 4.054 ( -0.826 2.049 0.533) 2.272 4.111 ( -2.422 0.099 2.063) 3.183 4.146 ( -2.220 -1.726 -0.941) 2.966 4.160 ( 0.952 1.369 0.929) 1.908 4.212 ( 0.233 -1.791 -2.161) 2.816 4.291 ( 0.400 1.394 1.439) 2.043 4.328 ( 1.087 -1.499 -1.677) 2.498 4.656 ( -1.396 1.812 2.429) 3.336 4.693 ( 0.210 -2.040 3.519) 4.073 4.732 ( -3.143 4.148 -3.445) 6.241 4.800 ( -0.652 -2.876 -5.231) 6.005 5.883 ( 0.838 0.242 0.050) 0.874 5.887 ( 0.929 -0.105 -0.228) 0.962 5.926 ( 1.339 0.917 0.532) 1.708 5.930 ( 1.431 0.493 0.012) 1.513 6.025 ( -0.243 0.366 1.040) 1.129 6.035 ( -0.187 -0.417 0.275) 0.533 6.084 ( -1.755 0.659 0.063) 1.876 6.096 ( -1.840 -0.267 -0.694) 1.985 7.628 ( 0.474 0.465 0.344) 0.748 7.640 ( 1.135 -0.658 -0.705) 1.489 7.668 ( -0.319 1.181 0.295) 1.258 7.677 ( -0.007 0.444 -0.421) 0.612 7.686 ( 0.362 0.187 0.163) 0.439 7.698 ( 0.858 0.976 -0.850) 1.553 7.722 ( -0.390 -2.490 0.771) 2.636 7.745 ( -0.236 -2.855 -1.144) 3.085 7.805 ( -0.086 1.204 0.421) 1.278 7.810 ( -0.060 0.890 -0.032) 0.893 7.842 ( -0.636 0.383 0.255) 0.785 7.853 ( -0.298 -0.470 -0.764) 0.945 12.216 ( 0.040 0.283 0.201) 0.349 12.220 ( 0.039 0.204 -0.118) 0.239 12.224 ( 0.107 -0.234 0.192) 0.322 12.229 ( 0.071 -0.400 -0.209) 0.457 15.667 ( -0.586 1.376 -0.551) 1.594 15.675 ( -0.257 0.637 -1.018) 1.228 15.802 ( -3.745 -0.065 -1.111) 3.907 15.814 ( -3.737 -0.996 -1.909) 4.313 16.081 ( 0.192 3.854 1.796) 4.256 16.108 ( 0.218 1.891 -0.678) 2.021 16.165 ( -1.746 -1.452 1.360) 2.647 16.174 ( -1.619 -2.088 0.474) 2.684 16.491 ( 3.511 -0.549 1.494) 3.855 16.502 ( 3.865 -1.673 0.730) 4.274 16.676 ( -1.127 0.973 0.712) 1.650 16.696 ( -1.081 -1.120 -1.081) 1.895 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 6.928 3.455 1.967) 7.988 1.091 ( 4.861 0.376 -1.612) 5.135 1.331 ( -1.466 -0.475 1.348) 2.047 1.360 ( -3.339 -1.931 -1.131) 4.019 1.425 ( 6.066 7.522 7.277) 12.097 1.498 ( 4.245 5.541 2.576) 7.440 1.578 ( 2.138 -3.864 2.582) 5.115 1.645 ( 1.036 2.635 -2.164) 3.564 1.721 ( 0.490 -4.926 0.285) 4.958 1.830 ( 5.605 -4.739 0.214) 7.343 1.835 ( -3.404 -0.133 2.467) 4.206 1.877 ( 2.361 1.067 0.127) 2.594 1.929 ( -4.609 -5.266 1.761) 7.216 1.989 ( 3.000 -7.508 -1.371) 8.201 2.029 ( -0.502 2.182 -4.467) 4.997 2.060 ( -3.438 -0.914 -6.075) 7.040 2.280 ( -4.333 2.889 1.729) 5.487 2.292 ( -3.065 1.537 -0.600) 3.481 2.389 ( -2.455 5.776 -0.779) 6.325 2.403 ( -3.150 7.500 -1.889) 8.351 2.512 ( 3.258 1.234 3.618) 5.023 2.564 ( 0.758 -1.311 -0.830) 1.727 2.618 ( -1.586 -5.091 2.478) 5.879 2.640 ( -2.667 -4.932 1.041) 5.702 2.753 ( 1.056 3.028 3.334) 4.626 2.801 ( 2.930 3.002 0.216) 4.200 2.854 ( 0.618 -2.472 3.503) 4.332 2.889 ( -0.206 1.745 5.250) 5.536 2.918 ( 1.779 -0.107 0.714) 1.920 2.934 ( -1.510 -3.039 3.410) 4.811 2.996 ( -2.617 1.844 -1.659) 3.606 3.035 ( -2.597 -0.771 -2.316) 3.564 3.148 ( 2.574 0.467 1.920) 3.245 3.189 ( 0.627 -1.079 -1.304) 1.805 3.211 ( 1.496 -5.304 -1.314) 5.666 3.218 ( -0.617 -3.744 -1.172) 3.971 3.301 ( 4.137 4.066 -0.609) 5.833 3.316 ( 4.040 3.224 -0.243) 5.174 3.398 ( 0.216 -0.596 1.855) 1.960 3.447 ( -0.330 -5.063 -0.696) 5.122 3.524 ( 2.684 3.264 1.384) 4.446 3.545 ( 1.244 3.337 0.157) 3.565 3.589 ( 0.279 -0.361 1.647) 1.709 3.609 ( -1.605 -0.216 0.264) 1.641 3.718 ( 2.085 3.244 -3.128) 4.965 3.752 ( 2.119 1.183 -4.439) 5.059 3.816 ( 0.919 -0.432 0.038) 1.016 3.851 ( 0.637 -2.622 -2.808) 3.894 4.024 ( 0.362 5.003 1.126) 5.141 4.051 ( 0.557 2.776 -0.579) 2.890 4.070 ( -1.238 -0.154 1.460) 1.920 4.112 ( -1.074 -2.499 -1.527) 3.119 4.172 ( 0.193 1.339 0.224) 1.371 4.197 ( -1.353 2.095 -1.564) 2.944 4.288 ( -1.296 -3.709 0.851) 4.020 4.322 ( -1.909 -4.362 -1.936) 5.139 4.636 ( -0.495 2.898 1.529) 3.314 4.667 ( -2.342 3.875 -1.157) 4.674 4.708 ( 0.418 -3.332 2.820) 4.385 4.768 ( -2.418 -5.293 -2.374) 6.285 5.911 ( 2.053 -0.022 0.198) 2.063 5.913 ( 1.826 -0.231 0.037) 1.841 5.951 ( 0.981 0.869 0.864) 1.570 5.958 ( 1.154 0.324 0.265) 1.228 6.019 ( -0.434 0.105 1.003) 1.098 6.029 ( -0.306 -0.603 0.406) 0.789 6.046 ( -2.065 0.573 -0.464) 2.193 6.057 ( -1.998 -0.347 -0.860) 2.203 7.636 ( 0.479 1.969 0.720) 2.151 7.653 ( -0.039 1.953 -0.636) 2.054 7.670 ( 0.704 -1.299 0.534) 1.571 7.679 ( 0.121 -0.393 -0.025) 0.412 7.691 ( 0.187 0.039 0.570) 0.601 7.709 ( -0.039 0.288 -0.914) 0.959 7.721 ( 0.425 -2.618 -0.082) 2.653 7.738 ( -0.476 -2.519 -1.214) 2.837 7.807 ( 0.301 1.529 0.179) 1.568 7.811 ( 0.139 1.400 -0.165) 1.416 7.831 ( -0.415 0.192 0.194) 0.497 7.843 ( -0.733 -0.530 -0.859) 1.247 12.218 ( 0.140 0.295 0.147) 0.358 12.221 ( 0.049 0.241 -0.145) 0.286 12.225 ( 0.067 -0.284 0.172) 0.338 12.229 ( -0.048 -0.367 -0.155) 0.401 15.658 ( -0.189 1.445 -1.039) 1.790 15.670 ( -0.216 0.507 -1.559) 1.654 15.730 ( -3.491 -0.260 -2.156) 4.111 15.740 ( -3.596 -1.040 -2.622) 4.570 16.090 ( 0.782 2.713 1.624) 3.257 16.111 ( 0.188 1.469 -0.363) 1.525 16.136 ( -1.256 -0.251 1.248) 1.789 16.146 ( -1.333 -0.719 0.376) 1.561 16.555 ( 3.013 0.345 1.705) 3.479 16.570 ( 3.088 -0.978 0.585) 3.291 16.651 ( -1.377 -0.396 1.254) 1.905 16.671 ( -1.573 -2.220 -0.392) 2.749 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -1.025 6.976 -0.947) 7.114 1.161 ( 1.025 6.976 -0.947) 7.114 1.286 ( -1.216 -6.170 1.149) 6.393 1.286 ( 1.216 -6.170 1.149) 6.393 1.548 ( -2.956 2.449 4.205) 5.694 1.548 ( 2.956 2.449 4.205) 5.694 1.606 ( -1.763 1.149 0.778) 2.243 1.606 ( 1.763 1.149 0.778) 2.243 1.753 ( -3.910 -0.493 4.760) 6.180 1.753 ( 3.910 -0.493 4.760) 6.180 1.874 ( -0.450 -7.123 0.847) 7.187 1.874 ( 0.450 -7.123 0.847) 7.187 1.974 ( -4.906 2.589 -6.191) 8.313 1.974 ( 4.906 2.589 -6.191) 8.313 2.039 ( -0.735 -2.795 -2.476) 3.806 2.039 ( 0.735 -2.795 -2.476) 3.806 2.262 ( -1.849 5.985 -1.339) 6.405 2.262 ( 1.849 5.985 -1.339) 6.405 2.335 ( -0.827 -0.269 -1.773) 1.975 2.335 ( 0.827 -0.269 -1.773) 1.975 2.556 ( -1.539 -1.013 1.760) 2.548 2.556 ( 1.539 -1.013 1.760) 2.548 2.606 ( -0.568 -5.883 -0.240) 5.916 2.606 ( 0.568 -5.883 -0.240) 5.916 2.825 ( -3.801 1.407 6.119) 7.339 2.825 ( 3.801 1.407 6.119) 7.339 2.857 ( -2.882 -1.185 5.470) 6.295 2.857 ( 2.882 -1.185 5.470) 6.295 2.940 ( -4.598 3.389 0.133) 5.713 2.940 ( 4.598 3.389 0.133) 5.713 2.979 ( -2.076 1.289 -2.466) 3.472 2.979 ( 2.076 1.289 -2.466) 3.472 3.185 ( -1.395 -2.124 1.607) 3.007 3.185 ( 1.395 -2.124 1.607) 3.007 3.216 ( -0.648 -4.507 -1.615) 4.831 3.216 ( 0.648 -4.507 -1.615) 4.831 3.352 ( -0.865 4.847 0.872) 5.000 3.352 ( 0.865 4.847 0.872) 5.000 3.420 ( -2.086 -1.604 -1.340) 2.953 3.420 ( 2.086 -1.604 -1.340) 2.953 3.568 ( -0.605 2.618 1.109) 2.907 3.568 ( 0.605 2.618 1.109) 2.907 3.580 ( -0.102 1.397 0.457) 1.474 3.580 ( 0.102 1.397 0.457) 1.474 3.761 ( -1.530 4.319 -2.613) 5.274 3.761 ( 1.530 4.319 -2.613) 5.274 3.837 ( -1.665 -1.882 -2.212) 3.348 3.837 ( 1.665 -1.882 -2.212) 3.348 4.043 ( -1.157 4.777 0.884) 4.994 4.043 ( 1.157 4.777 0.884) 4.994 4.086 ( -1.960 0.555 -2.108) 2.932 4.086 ( 1.960 0.555 -2.108) 2.932 4.183 ( -0.894 -0.050 0.440) 0.998 4.183 ( 0.894 -0.050 0.440) 0.998 4.274 ( -1.639 -6.747 -1.570) 7.119 4.274 ( 1.639 -6.747 -1.570) 7.119 4.639 ( -0.768 3.834 0.767) 3.984 4.639 ( 0.768 3.834 0.767) 3.984 4.727 ( -1.662 -5.313 0.764) 5.619 4.727 ( 1.662 -5.313 0.764) 5.619 5.945 ( -0.618 0.602 0.723) 1.126 5.945 ( 0.618 0.602 0.723) 1.126 5.954 ( -1.069 -0.643 0.465) 1.332 5.954 ( 1.069 -0.643 0.465) 1.332 6.018 ( -0.808 0.593 -0.008) 1.002 6.018 ( 0.808 0.593 -0.008) 1.002 6.031 ( -0.682 -0.512 -0.389) 0.937 6.031 ( 0.682 -0.512 -0.389) 0.937 7.646 ( -0.582 2.105 0.375) 2.216 7.646 ( 0.582 2.105 0.375) 2.216 7.679 ( -0.202 -1.166 0.460) 1.270 7.679 ( 0.202 -1.166 0.460) 1.270 7.699 ( -0.760 0.344 -0.466) 0.956 7.699 ( 0.760 0.344 -0.466) 0.956 7.730 ( -0.466 -2.574 -0.749) 2.721 7.730 ( 0.466 -2.574 -0.749) 2.721 7.812 ( -0.128 1.644 -0.121) 1.653 7.812 ( 0.128 1.644 -0.121) 1.653 7.831 ( -0.392 -0.172 -0.342) 0.548 7.831 ( 0.392 -0.172 -0.342) 0.548 12.221 ( -0.123 0.295 0.011) 0.320 12.221 ( 0.123 0.295 0.011) 0.320 12.227 ( -0.131 -0.352 -0.003) 0.376 12.227 ( 0.131 -0.352 -0.003) 0.376 15.665 ( -0.719 1.701 -2.314) 2.961 15.665 ( 0.719 1.701 -2.314) 2.961 15.696 ( -0.651 -1.473 -1.934) 2.517 15.696 ( 0.651 -1.473 -1.934) 2.517 16.108 ( -0.882 2.042 0.711) 2.335 16.108 ( 0.882 2.042 0.711) 2.335 16.127 ( -0.558 -0.215 0.662) 0.892 16.127 ( 0.558 -0.215 0.662) 0.892 16.596 ( -0.980 1.579 0.758) 2.007 16.596 ( 0.980 1.579 0.758) 2.007 16.642 ( -1.116 -3.376 1.026) 3.701 16.642 ( 1.116 -3.376 1.026) 3.701 =================== 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 3/14400 10.0 64.684 48.113 33.847 0.000 0.000 -0.000 3/14400 20.0 11.528 10.426 6.624 0.000 0.000 0.000 3/14400 30.0 4.819 4.739 2.846 0.000 0.000 0.000 3/14400 40.0 2.869 2.930 1.713 0.000 0.000 0.000 3/14400 50.0 2.022 2.110 1.216 0.000 0.000 0.000 3/14400 60.0 1.562 1.652 0.944 0.000 0.000 0.000 3/14400 70.0 1.276 1.362 0.774 0.000 0.000 0.000 3/14400 80.0 1.081 1.161 0.657 0.000 0.000 0.000 3/14400 90.0 0.939 1.013 0.572 0.000 0.000 0.000 3/14400 100.0 0.832 0.901 0.508 0.000 0.000 0.000 3/14400 110.0 0.748 0.812 0.457 0.000 0.000 0.000 3/14400 120.0 0.680 0.740 0.417 0.000 0.000 0.000 3/14400 130.0 0.624 0.681 0.384 0.000 0.000 0.000 3/14400 140.0 0.578 0.631 0.356 0.000 0.000 0.000 3/14400 150.0 0.539 0.589 0.332 0.000 0.000 0.000 3/14400 160.0 0.505 0.552 0.312 0.000 0.000 0.000 3/14400 170.0 0.475 0.520 0.295 0.000 0.000 0.000 3/14400 180.0 0.450 0.492 0.280 0.000 0.000 0.000 3/14400 190.0 0.427 0.468 0.266 0.000 0.000 0.000 3/14400 200.0 0.406 0.445 0.254 0.000 0.000 0.000 3/14400 210.0 0.388 0.425 0.243 0.000 0.000 0.000 3/14400 220.0 0.372 0.407 0.233 0.000 0.000 0.000 3/14400 230.0 0.357 0.391 0.224 0.000 0.000 0.000 3/14400 240.0 0.343 0.376 0.216 0.000 0.000 0.000 3/14400 250.0 0.330 0.362 0.209 0.000 0.000 0.000 3/14400 260.0 0.318 0.349 0.202 0.000 0.000 0.000 3/14400 270.0 0.308 0.337 0.195 0.000 0.000 0.000 3/14400 280.0 0.298 0.326 0.189 0.000 0.000 0.000 3/14400 290.0 0.288 0.316 0.183 0.000 0.000 0.000 3/14400 300.0 0.279 0.306 0.178 0.000 0.000 0.000 3/14400 310.0 0.271 0.297 0.173 0.000 0.000 0.000 3/14400 320.0 0.263 0.289 0.168 0.000 0.000 0.000 3/14400 330.0 0.256 0.281 0.164 0.000 0.000 -0.000 3/14400 340.0 0.249 0.273 0.160 0.000 0.000 -0.000 3/14400 350.0 0.243 0.266 0.156 0.000 0.000 -0.000 3/14400 360.0 0.237 0.259 0.152 0.000 0.000 -0.000 3/14400 370.0 0.231 0.253 0.149 0.000 0.000 -0.000 3/14400 380.0 0.225 0.247 0.145 0.000 0.000 -0.000 3/14400 390.0 0.220 0.241 0.142 0.000 0.000 -0.000 3/14400 400.0 0.215 0.236 0.139 0.000 0.000 -0.000 3/14400 410.0 0.210 0.230 0.136 0.000 0.000 -0.000 3/14400 420.0 0.206 0.225 0.133 0.000 0.000 -0.000 3/14400 430.0 0.201 0.220 0.130 0.000 0.000 -0.000 3/14400 440.0 0.197 0.216 0.128 0.000 0.000 -0.000 3/14400 450.0 0.193 0.211 0.125 0.000 0.000 -0.000 3/14400 460.0 0.189 0.207 0.123 0.000 0.000 -0.000 3/14400 470.0 0.185 0.203 0.120 0.000 0.000 -0.000 3/14400 480.0 0.182 0.199 0.118 0.000 0.000 -0.000 3/14400 490.0 0.178 0.195 0.116 0.000 0.000 -0.000 3/14400 500.0 0.175 0.192 0.114 0.000 0.000 -0.000 3/14400 510.0 0.172 0.188 0.112 0.000 0.000 -0.000 3/14400 520.0 0.169 0.185 0.110 0.000 0.000 -0.000 3/14400 530.0 0.166 0.182 0.108 0.000 0.000 -0.000 3/14400 540.0 0.163 0.179 0.106 0.000 0.000 -0.000 3/14400 550.0 0.160 0.176 0.104 0.000 0.000 -0.000 3/14400 560.0 0.158 0.173 0.103 0.000 0.000 -0.000 3/14400 570.0 0.155 0.170 0.101 0.000 0.000 -0.000 3/14400 580.0 0.153 0.167 0.100 0.000 0.000 -0.000 3/14400 590.0 0.150 0.164 0.098 0.000 0.000 -0.000 3/14400 600.0 0.148 0.162 0.097 0.000 0.000 -0.000 3/14400 610.0 0.146 0.159 0.095 0.000 0.000 -0.000 3/14400 620.0 0.143 0.157 0.094 0.000 0.000 -0.000 3/14400 630.0 0.141 0.155 0.092 0.000 0.000 -0.000 3/14400 640.0 0.139 0.152 0.091 0.000 0.000 -0.000 3/14400 650.0 0.137 0.150 0.090 0.000 0.000 -0.000 3/14400 660.0 0.135 0.148 0.088 0.000 0.000 -0.000 3/14400 670.0 0.133 0.146 0.087 0.000 0.000 -0.000 3/14400 680.0 0.131 0.144 0.086 0.000 0.000 -0.000 3/14400 690.0 0.130 0.142 0.085 0.000 0.000 -0.000 3/14400 700.0 0.128 0.140 0.084 0.000 0.000 -0.000 3/14400 710.0 0.126 0.138 0.083 0.000 0.000 -0.000 3/14400 720.0 0.125 0.136 0.082 0.000 0.000 -0.000 3/14400 730.0 0.123 0.135 0.081 0.000 0.000 -0.000 3/14400 740.0 0.121 0.133 0.080 0.000 0.000 -0.000 3/14400 750.0 0.120 0.131 0.079 0.000 0.000 -0.000 3/14400 760.0 0.118 0.130 0.078 0.000 0.000 -0.000 3/14400 770.0 0.117 0.128 0.077 0.000 0.000 -0.000 3/14400 780.0 0.115 0.126 0.076 0.000 0.000 -0.000 3/14400 790.0 0.114 0.125 0.075 0.000 0.000 -0.000 3/14400 800.0 0.113 0.123 0.074 0.000 0.000 -0.000 3/14400 810.0 0.111 0.122 0.073 0.000 0.000 -0.000 3/14400 820.0 0.110 0.120 0.072 0.000 0.000 -0.000 3/14400 830.0 0.109 0.119 0.072 0.000 0.000 -0.000 3/14400 840.0 0.108 0.118 0.071 0.000 0.000 -0.000 3/14400 850.0 0.106 0.116 0.070 0.000 0.000 -0.000 3/14400 860.0 0.105 0.115 0.069 0.000 0.000 -0.000 3/14400 870.0 0.104 0.114 0.068 0.000 0.000 -0.000 3/14400 880.0 0.103 0.113 0.068 0.000 0.000 -0.000 3/14400 890.0 0.102 0.111 0.067 0.000 0.000 -0.000 3/14400 900.0 0.101 0.110 0.066 0.000 0.000 -0.000 3/14400 910.0 0.100 0.109 0.066 0.000 0.000 -0.000 3/14400 920.0 0.099 0.108 0.065 0.000 0.000 -0.000 3/14400 930.0 0.098 0.107 0.064 0.000 0.000 -0.000 3/14400 940.0 0.097 0.106 0.064 0.000 0.000 -0.000 3/14400 950.0 0.096 0.105 0.063 0.000 0.000 -0.000 3/14400 960.0 0.095 0.104 0.062 0.000 0.000 -0.000 3/14400 970.0 0.094 0.103 0.062 0.000 0.000 -0.000 3/14400 980.0 0.093 0.102 0.061 0.000 0.000 -0.000 3/14400 990.0 0.092 0.101 0.061 0.000 0.000 -0.000 3/14400 1000.0 0.091 0.100 0.060 0.000 0.000 -0.000 3/14400 Thermal conductivity related properties were written into "kappa-m655.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:06:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|