----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:31:48]------------------------- Compiled with OpenMP support (max 48 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.387773750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009290860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): *1 S 0.00620515456628 0.25000000000000 0.88992780933513 32.065 2 S 0.99379484543372 0.75000000000000 0.11007219066488 32.065 3 S 0.50620515456628 0.25000000000000 0.61007219066487 32.065 4 S 0.49379484543372 0.75000000000000 0.38992780933512 32.065 *5 S 0.35516538985778 0.75000000000000 0.78085022199971 32.065 6 S 0.64483461014222 0.25000000000000 0.21914977800029 32.065 7 S 0.85516538985778 0.75000000000000 0.71914977800029 32.065 8 S 0.14483461014223 0.25000000000000 0.28085022199971 32.065 *9 S 0.37372773203471 0.25000000000000 0.06725469003506 32.065 10 S 0.62627226796529 0.75000000000000 0.93274530996494 32.065 11 S 0.87372773203471 0.25000000000000 0.43274530996494 32.065 12 S 0.12627226796529 0.75000000000000 0.56725469003506 32.065 *13 Nd 0.23494819177018 0.75000000000000 0.95594642702853 144.242 14 Nd 0.76505180822982 0.25000000000000 0.04405357297147 144.242 15 Nd 0.73494819177018 0.75000000000000 0.54405357297147 144.242 16 Nd 0.26505180822982 0.25000000000000 0.45594642702853 144.242 *17 Nd 0.14321851863193 0.25000000000000 0.70420349346270 144.242 18 Nd 0.85678148136807 0.75000000000000 0.29579650653730 144.242 19 Nd 0.64321851863193 0.25000000000000 0.79579650653730 144.242 20 Nd 0.35678148136807 0.75000000000000 0.20420349346270 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.387773750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009290860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): *1 S 0.00620515456628 0.25000000000000 0.88992780933513 32.065 > 1 2 S 0.99379484543372 0.75000000000000 0.11007219066488 32.065 > 2 3 S 0.50620515456628 0.25000000000000 0.61007219066487 32.065 > 3 4 S 0.49379484543372 0.75000000000000 0.38992780933512 32.065 > 4 *5 S 0.35516538985778 0.75000000000000 0.78085022199971 32.065 > 5 6 S 0.64483461014222 0.25000000000000 0.21914977800029 32.065 > 6 7 S 0.85516538985778 0.75000000000000 0.71914977800029 32.065 > 7 8 S 0.14483461014223 0.25000000000000 0.28085022199971 32.065 > 8 *9 S 0.37372773203471 0.25000000000000 0.06725469003506 32.065 > 9 10 S 0.62627226796529 0.75000000000000 0.93274530996494 32.065 > 10 11 S 0.87372773203471 0.25000000000000 0.43274530996494 32.065 > 11 12 S 0.12627226796529 0.75000000000000 0.56725469003506 32.065 > 12 *13 Nd 0.23494819177018 0.75000000000000 0.95594642702853 144.242 > 13 14 Nd 0.76505180822982 0.25000000000000 0.04405357297147 144.242 > 14 15 Nd 0.73494819177018 0.75000000000000 0.54405357297147 144.242 > 15 16 Nd 0.26505180822982 0.25000000000000 0.45594642702853 144.242 > 16 *17 Nd 0.14321851863193 0.25000000000000 0.70420349346270 144.242 > 17 18 Nd 0.85678148136807 0.75000000000000 0.29579650653730 144.242 > 18 19 Nd 0.64321851863193 0.25000000000000 0.79579650653730 144.242 > 19 20 Nd 0.35678148136807 0.75000000000000 0.20420349346270 144.242 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.775547500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.027872580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): *1 S 0.00310257728314 0.08333333333333 0.88992780933513 32.065 > 1 2 S 0.50310257728314 0.08333333333333 0.88992780933513 32.065 > 1 3 S 0.00310257728314 0.41666666666667 0.88992780933513 32.065 > 1 4 S 0.50310257728314 0.41666666666667 0.88992780933513 32.065 > 1 5 S 0.00310257728314 0.75000000000000 0.88992780933513 32.065 > 1 6 S 0.50310257728314 0.75000000000000 0.88992780933513 32.065 > 1 7 S 0.49689742271686 0.25000000000000 0.11007219066488 32.065 > 2 8 S 0.99689742271686 0.25000000000000 0.11007219066488 32.065 > 2 9 S 0.49689742271686 0.58333333333333 0.11007219066488 32.065 > 2 10 S 0.99689742271686 0.58333333333333 0.11007219066488 32.065 > 2 11 S 0.49689742271686 0.91666666666667 0.11007219066488 32.065 > 2 12 S 0.99689742271686 0.91666666666667 0.11007219066488 32.065 > 2 13 S 0.25310257728314 0.08333333333333 0.61007219066487 32.065 > 3 14 S 0.75310257728314 0.08333333333333 0.61007219066487 32.065 > 3 15 S 0.25310257728314 0.41666666666667 0.61007219066487 32.065 > 3 16 S 0.75310257728314 0.41666666666667 0.61007219066487 32.065 > 3 17 S 0.25310257728314 0.75000000000000 0.61007219066487 32.065 > 3 18 S 0.75310257728314 0.75000000000000 0.61007219066487 32.065 > 3 19 S 0.24689742271686 0.25000000000000 0.38992780933512 32.065 > 4 20 S 0.74689742271686 0.25000000000000 0.38992780933512 32.065 > 4 21 S 0.24689742271686 0.58333333333333 0.38992780933512 32.065 > 4 22 S 0.74689742271686 0.58333333333333 0.38992780933512 32.065 > 4 23 S 0.24689742271686 0.91666666666667 0.38992780933512 32.065 > 4 24 S 0.74689742271686 0.91666666666667 0.38992780933512 32.065 > 4 *25 S 0.17758269492889 0.25000000000000 0.78085022199971 32.065 > 5 26 S 0.67758269492889 0.25000000000000 0.78085022199971 32.065 > 5 27 S 0.17758269492889 0.58333333333333 0.78085022199971 32.065 > 5 28 S 0.67758269492889 0.58333333333333 0.78085022199971 32.065 > 5 29 S 0.17758269492889 0.91666666666667 0.78085022199971 32.065 > 5 30 S 0.67758269492889 0.91666666666667 0.78085022199971 32.065 > 5 31 S 0.32241730507111 0.08333333333333 0.21914977800029 32.065 > 6 32 S 0.82241730507111 0.08333333333333 0.21914977800029 32.065 > 6 33 S 0.32241730507111 0.41666666666667 0.21914977800029 32.065 > 6 34 S 0.82241730507111 0.41666666666667 0.21914977800029 32.065 > 6 35 S 0.32241730507111 0.75000000000000 0.21914977800029 32.065 > 6 36 S 0.82241730507111 0.75000000000000 0.21914977800029 32.065 > 6 37 S 0.42758269492889 0.25000000000000 0.71914977800029 32.065 > 7 38 S 0.92758269492889 0.25000000000000 0.71914977800029 32.065 > 7 39 S 0.42758269492889 0.58333333333333 0.71914977800029 32.065 > 7 40 S 0.92758269492889 0.58333333333333 0.71914977800029 32.065 > 7 41 S 0.42758269492889 0.91666666666667 0.71914977800029 32.065 > 7 42 S 0.92758269492889 0.91666666666667 0.71914977800029 32.065 > 7 43 S 0.07241730507111 0.08333333333333 0.28085022199971 32.065 > 8 44 S 0.57241730507111 0.08333333333333 0.28085022199971 32.065 > 8 45 S 0.07241730507111 0.41666666666667 0.28085022199971 32.065 > 8 46 S 0.57241730507111 0.41666666666667 0.28085022199971 32.065 > 8 47 S 0.07241730507111 0.75000000000000 0.28085022199971 32.065 > 8 48 S 0.57241730507111 0.75000000000000 0.28085022199971 32.065 > 8 *49 S 0.18686386601736 0.08333333333333 0.06725469003506 32.065 > 9 50 S 0.68686386601736 0.08333333333333 0.06725469003506 32.065 > 9 51 S 0.18686386601736 0.41666666666667 0.06725469003506 32.065 > 9 52 S 0.68686386601736 0.41666666666667 0.06725469003506 32.065 > 9 53 S 0.18686386601736 0.75000000000000 0.06725469003506 32.065 > 9 54 S 0.68686386601736 0.75000000000000 0.06725469003506 32.065 > 9 55 S 0.31313613398264 0.25000000000000 0.93274530996494 32.065 > 10 56 S 0.81313613398264 0.25000000000000 0.93274530996494 32.065 > 10 57 S 0.31313613398264 0.58333333333333 0.93274530996494 32.065 > 10 58 S 0.81313613398264 0.58333333333333 0.93274530996494 32.065 > 10 59 S 0.31313613398264 0.91666666666667 0.93274530996494 32.065 > 10 60 S 0.81313613398264 0.91666666666667 0.93274530996494 32.065 > 10 61 S 0.43686386601736 0.08333333333333 0.43274530996494 32.065 > 11 62 S 0.93686386601736 0.08333333333333 0.43274530996494 32.065 > 11 63 S 0.43686386601736 0.41666666666667 0.43274530996494 32.065 > 11 64 S 0.93686386601736 0.41666666666667 0.43274530996494 32.065 > 11 65 S 0.43686386601736 0.75000000000000 0.43274530996494 32.065 > 11 66 S 0.93686386601736 0.75000000000000 0.43274530996494 32.065 > 11 67 S 0.06313613398264 0.25000000000000 0.56725469003506 32.065 > 12 68 S 0.56313613398264 0.25000000000000 0.56725469003506 32.065 > 12 69 S 0.06313613398264 0.58333333333333 0.56725469003506 32.065 > 12 70 S 0.56313613398264 0.58333333333333 0.56725469003506 32.065 > 12 71 S 0.06313613398264 0.91666666666667 0.56725469003506 32.065 > 12 72 S 0.56313613398264 0.91666666666667 0.56725469003506 32.065 > 12 *73 Nd 0.11747409588509 0.25000000000000 0.95594642702853 144.242 > 13 74 Nd 0.61747409588509 0.25000000000000 0.95594642702853 144.242 > 13 75 Nd 0.11747409588509 0.58333333333333 0.95594642702853 144.242 > 13 76 Nd 0.61747409588509 0.58333333333333 0.95594642702853 144.242 > 13 77 Nd 0.11747409588509 0.91666666666667 0.95594642702853 144.242 > 13 78 Nd 0.61747409588509 0.91666666666667 0.95594642702853 144.242 > 13 79 Nd 0.38252590411491 0.08333333333333 0.04405357297147 144.242 > 14 80 Nd 0.88252590411491 0.08333333333333 0.04405357297147 144.242 > 14 81 Nd 0.38252590411491 0.41666666666667 0.04405357297147 144.242 > 14 82 Nd 0.88252590411491 0.41666666666667 0.04405357297147 144.242 > 14 83 Nd 0.38252590411491 0.75000000000000 0.04405357297147 144.242 > 14 84 Nd 0.88252590411491 0.75000000000000 0.04405357297147 144.242 > 14 85 Nd 0.36747409588509 0.25000000000000 0.54405357297147 144.242 > 15 86 Nd 0.86747409588509 0.25000000000000 0.54405357297147 144.242 > 15 87 Nd 0.36747409588509 0.58333333333333 0.54405357297147 144.242 > 15 88 Nd 0.86747409588509 0.58333333333333 0.54405357297147 144.242 > 15 89 Nd 0.36747409588509 0.91666666666667 0.54405357297147 144.242 > 15 90 Nd 0.86747409588509 0.91666666666667 0.54405357297147 144.242 > 15 91 Nd 0.13252590411491 0.08333333333333 0.45594642702853 144.242 > 16 92 Nd 0.63252590411491 0.08333333333333 0.45594642702853 144.242 > 16 93 Nd 0.13252590411491 0.41666666666667 0.45594642702853 144.242 > 16 94 Nd 0.63252590411491 0.41666666666667 0.45594642702853 144.242 > 16 95 Nd 0.13252590411491 0.75000000000000 0.45594642702853 144.242 > 16 96 Nd 0.63252590411491 0.75000000000000 0.45594642702853 144.242 > 16 *97 Nd 0.07160925931597 0.08333333333333 0.70420349346270 144.242 > 17 98 Nd 0.57160925931597 0.08333333333333 0.70420349346270 144.242 > 17 99 Nd 0.07160925931597 0.41666666666667 0.70420349346270 144.242 > 17 100 Nd 0.57160925931597 0.41666666666667 0.70420349346270 144.242 > 17 101 Nd 0.07160925931597 0.75000000000000 0.70420349346270 144.242 > 17 102 Nd 0.57160925931597 0.75000000000000 0.70420349346270 144.242 > 17 103 Nd 0.42839074068403 0.25000000000000 0.29579650653730 144.242 > 18 104 Nd 0.92839074068403 0.25000000000000 0.29579650653730 144.242 > 18 105 Nd 0.42839074068403 0.58333333333333 0.29579650653730 144.242 > 18 106 Nd 0.92839074068403 0.58333333333333 0.29579650653730 144.242 > 18 107 Nd 0.42839074068403 0.91666666666667 0.29579650653730 144.242 > 18 108 Nd 0.92839074068403 0.91666666666667 0.29579650653730 144.242 > 18 109 Nd 0.32160925931597 0.08333333333333 0.79579650653730 144.242 > 19 110 Nd 0.82160925931597 0.08333333333333 0.79579650653730 144.242 > 19 111 Nd 0.32160925931597 0.41666666666667 0.79579650653730 144.242 > 19 112 Nd 0.82160925931597 0.41666666666667 0.79579650653730 144.242 > 19 113 Nd 0.32160925931597 0.75000000000000 0.79579650653730 144.242 > 19 114 Nd 0.82160925931597 0.75000000000000 0.79579650653730 144.242 > 19 115 Nd 0.17839074068403 0.25000000000000 0.20420349346270 144.242 > 20 116 Nd 0.67839074068403 0.25000000000000 0.20420349346270 144.242 > 20 117 Nd 0.17839074068403 0.58333333333333 0.20420349346270 144.242 > 20 118 Nd 0.67839074068403 0.58333333333333 0.20420349346270 144.242 > 20 119 Nd 0.17839074068403 0.91666666666667 0.20420349346270 144.242 > 20 120 Nd 0.67839074068403 0.91666666666667 0.20420349346270 144.242 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4237950 0.0000000 0.0000000 0.0000000 8.6808437 0.0000000 0.0000000 0.0000000 9.2364706 -------------------------- Born effective charges -------------------------- 1 S -2.9031019 0.0000000 0.0442283 0.0000000 -2.2762907 0.0000000 -0.4714590 0.0000000 -3.0008736 2 S -2.9031019 0.0000000 0.0442283 0.0000000 -2.2762907 0.0000000 -0.4714590 0.0000000 -3.0008736 3 S -2.9031019 0.0000000 -0.0442283 0.0000000 -2.2762907 0.0000000 0.4714590 0.0000000 -3.0008736 4 S -2.9031019 0.0000000 -0.0442283 0.0000000 -2.2762907 0.0000000 0.4714590 0.0000000 -3.0008736 5 S -2.6023288 0.0000000 -0.3164137 0.0000000 -3.1970929 0.0000000 -0.4218148 0.0000000 -2.2330115 6 S -2.6023288 0.0000000 -0.3164137 0.0000000 -3.1970929 0.0000000 -0.4218148 0.0000000 -2.2330115 7 S -2.6023288 0.0000000 0.3164137 0.0000000 -3.1970929 0.0000000 0.4218148 0.0000000 -2.2330115 8 S -2.6023288 0.0000000 0.3164137 0.0000000 -3.1970929 0.0000000 0.4218148 0.0000000 -2.2330115 9 S -2.0965937 0.0000000 -0.2348921 0.0000000 -3.1223704 0.0000000 -0.3830885 0.0000000 -2.9443258 10 S -2.0965937 0.0000000 -0.2348921 0.0000000 -3.1223704 0.0000000 -0.3830885 0.0000000 -2.9443258 11 S -2.0965937 0.0000000 0.2348921 0.0000000 -3.1223704 0.0000000 0.3830885 0.0000000 -2.9443258 12 S -2.0965937 0.0000000 0.2348921 0.0000000 -3.1223704 0.0000000 0.3830885 0.0000000 -2.9443258 13 Nd 3.9125149 0.0000000 -0.1213107 0.0000000 3.9731920 0.0000000 0.3703622 0.0000000 4.1764285 14 Nd 3.9125149 0.0000000 -0.1213107 0.0000000 3.9731920 0.0000000 0.3703622 0.0000000 4.1764285 15 Nd 3.9125149 0.0000000 0.1213107 0.0000000 3.9731920 0.0000000 -0.3703622 0.0000000 4.1764285 16 Nd 3.9125149 0.0000000 0.1213107 0.0000000 3.9731920 0.0000000 -0.3703622 0.0000000 4.1764285 17 Nd 3.6895095 0.0000000 0.0319707 0.0000000 4.6225620 0.0000000 -0.1280154 0.0000000 4.0017824 18 Nd 3.6895095 0.0000000 0.0319707 0.0000000 4.6225620 0.0000000 -0.1280154 0.0000000 4.0017824 19 Nd 3.6895095 0.0000000 -0.0319707 0.0000000 4.6225620 0.0000000 0.1280154 0.0000000 4.0017824 20 Nd 3.6895095 0.0000000 -0.0319707 0.0000000 4.6225620 0.0000000 0.1280154 0.0000000 4.0017824 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 0.351 Solver_block: 200 / 320 - Time: 0.333 Solver_block: 300 / 320 - Time: 0.333 Solver_block: 320 / 320 - Time: 0.124 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.168 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:32:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:32:02]------------------------- Compiled with OpenMP support (max 48 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.387773750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009290860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): 1 S 0.00620515456628 0.25000000000000 0.88992780933513 32.065 2 S 0.99379484543372 0.75000000000000 0.11007219066488 32.065 3 S 0.50620515456628 0.25000000000000 0.61007219066487 32.065 4 S 0.49379484543372 0.75000000000000 0.38992780933512 32.065 5 S 0.35516538985778 0.75000000000000 0.78085022199971 32.065 6 S 0.64483461014222 0.25000000000000 0.21914977800029 32.065 7 S 0.85516538985778 0.75000000000000 0.71914977800029 32.065 8 S 0.14483461014223 0.25000000000000 0.28085022199971 32.065 9 S 0.37372773203471 0.25000000000000 0.06725469003506 32.065 10 S 0.62627226796529 0.75000000000000 0.93274530996494 32.065 11 S 0.87372773203471 0.25000000000000 0.43274530996494 32.065 12 S 0.12627226796529 0.75000000000000 0.56725469003506 32.065 13 Nd 0.23494819177018 0.75000000000000 0.95594642702853 144.242 14 Nd 0.76505180822982 0.25000000000000 0.04405357297147 144.242 15 Nd 0.73494819177018 0.75000000000000 0.54405357297147 144.242 16 Nd 0.26505180822982 0.25000000000000 0.45594642702853 144.242 17 Nd 0.14321851863193 0.25000000000000 0.70420349346270 144.242 18 Nd 0.85678148136807 0.75000000000000 0.29579650653730 144.242 19 Nd 0.64321851863193 0.25000000000000 0.79579650653730 144.242 20 Nd 0.35678148136807 0.75000000000000 0.20420349346270 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.775547500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.027872580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): 1 S 0.00310257728314 0.08333333333333 0.88992780933513 32.065 > 1 2 S 0.50310257728314 0.08333333333333 0.88992780933513 32.065 > 1 3 S 0.00310257728314 0.41666666666667 0.88992780933513 32.065 > 1 4 S 0.50310257728314 0.41666666666667 0.88992780933513 32.065 > 1 5 S 0.00310257728314 0.75000000000000 0.88992780933513 32.065 > 1 6 S 0.50310257728314 0.75000000000000 0.88992780933513 32.065 > 1 7 S 0.49689742271686 0.25000000000000 0.11007219066488 32.065 > 7 8 S 0.99689742271686 0.25000000000000 0.11007219066488 32.065 > 7 9 S 0.49689742271686 0.58333333333333 0.11007219066488 32.065 > 7 10 S 0.99689742271686 0.58333333333333 0.11007219066488 32.065 > 7 11 S 0.49689742271686 0.91666666666667 0.11007219066488 32.065 > 7 12 S 0.99689742271686 0.91666666666667 0.11007219066488 32.065 > 7 13 S 0.25310257728314 0.08333333333333 0.61007219066487 32.065 > 13 14 S 0.75310257728314 0.08333333333333 0.61007219066487 32.065 > 13 15 S 0.25310257728314 0.41666666666667 0.61007219066487 32.065 > 13 16 S 0.75310257728314 0.41666666666667 0.61007219066487 32.065 > 13 17 S 0.25310257728314 0.75000000000000 0.61007219066487 32.065 > 13 18 S 0.75310257728314 0.75000000000000 0.61007219066487 32.065 > 13 19 S 0.24689742271686 0.25000000000000 0.38992780933512 32.065 > 19 20 S 0.74689742271686 0.25000000000000 0.38992780933512 32.065 > 19 21 S 0.24689742271686 0.58333333333333 0.38992780933512 32.065 > 19 22 S 0.74689742271686 0.58333333333333 0.38992780933512 32.065 > 19 23 S 0.24689742271686 0.91666666666667 0.38992780933512 32.065 > 19 24 S 0.74689742271686 0.91666666666667 0.38992780933512 32.065 > 19 25 S 0.17758269492889 0.25000000000000 0.78085022199971 32.065 > 25 26 S 0.67758269492889 0.25000000000000 0.78085022199971 32.065 > 25 27 S 0.17758269492889 0.58333333333333 0.78085022199971 32.065 > 25 28 S 0.67758269492889 0.58333333333333 0.78085022199971 32.065 > 25 29 S 0.17758269492889 0.91666666666667 0.78085022199971 32.065 > 25 30 S 0.67758269492889 0.91666666666667 0.78085022199971 32.065 > 25 31 S 0.32241730507111 0.08333333333333 0.21914977800029 32.065 > 31 32 S 0.82241730507111 0.08333333333333 0.21914977800029 32.065 > 31 33 S 0.32241730507111 0.41666666666667 0.21914977800029 32.065 > 31 34 S 0.82241730507111 0.41666666666667 0.21914977800029 32.065 > 31 35 S 0.32241730507111 0.75000000000000 0.21914977800029 32.065 > 31 36 S 0.82241730507111 0.75000000000000 0.21914977800029 32.065 > 31 37 S 0.42758269492889 0.25000000000000 0.71914977800029 32.065 > 37 38 S 0.92758269492889 0.25000000000000 0.71914977800029 32.065 > 37 39 S 0.42758269492889 0.58333333333333 0.71914977800029 32.065 > 37 40 S 0.92758269492889 0.58333333333333 0.71914977800029 32.065 > 37 41 S 0.42758269492889 0.91666666666667 0.71914977800029 32.065 > 37 42 S 0.92758269492889 0.91666666666667 0.71914977800029 32.065 > 37 43 S 0.07241730507111 0.08333333333333 0.28085022199971 32.065 > 43 44 S 0.57241730507111 0.08333333333333 0.28085022199971 32.065 > 43 45 S 0.07241730507111 0.41666666666667 0.28085022199971 32.065 > 43 46 S 0.57241730507111 0.41666666666667 0.28085022199971 32.065 > 43 47 S 0.07241730507111 0.75000000000000 0.28085022199971 32.065 > 43 48 S 0.57241730507111 0.75000000000000 0.28085022199971 32.065 > 43 49 S 0.18686386601736 0.08333333333333 0.06725469003506 32.065 > 49 50 S 0.68686386601736 0.08333333333333 0.06725469003506 32.065 > 49 51 S 0.18686386601736 0.41666666666667 0.06725469003506 32.065 > 49 52 S 0.68686386601736 0.41666666666667 0.06725469003506 32.065 > 49 53 S 0.18686386601736 0.75000000000000 0.06725469003506 32.065 > 49 54 S 0.68686386601736 0.75000000000000 0.06725469003506 32.065 > 49 55 S 0.31313613398264 0.25000000000000 0.93274530996494 32.065 > 55 56 S 0.81313613398264 0.25000000000000 0.93274530996494 32.065 > 55 57 S 0.31313613398264 0.58333333333333 0.93274530996494 32.065 > 55 58 S 0.81313613398264 0.58333333333333 0.93274530996494 32.065 > 55 59 S 0.31313613398264 0.91666666666667 0.93274530996494 32.065 > 55 60 S 0.81313613398264 0.91666666666667 0.93274530996494 32.065 > 55 61 S 0.43686386601736 0.08333333333333 0.43274530996494 32.065 > 61 62 S 0.93686386601736 0.08333333333333 0.43274530996494 32.065 > 61 63 S 0.43686386601736 0.41666666666667 0.43274530996494 32.065 > 61 64 S 0.93686386601736 0.41666666666667 0.43274530996494 32.065 > 61 65 S 0.43686386601736 0.75000000000000 0.43274530996494 32.065 > 61 66 S 0.93686386601736 0.75000000000000 0.43274530996494 32.065 > 61 67 S 0.06313613398264 0.25000000000000 0.56725469003506 32.065 > 67 68 S 0.56313613398264 0.25000000000000 0.56725469003506 32.065 > 67 69 S 0.06313613398264 0.58333333333333 0.56725469003506 32.065 > 67 70 S 0.56313613398264 0.58333333333333 0.56725469003506 32.065 > 67 71 S 0.06313613398264 0.91666666666667 0.56725469003506 32.065 > 67 72 S 0.56313613398264 0.91666666666667 0.56725469003506 32.065 > 67 73 Nd 0.11747409588509 0.25000000000000 0.95594642702853 144.242 > 73 74 Nd 0.61747409588509 0.25000000000000 0.95594642702853 144.242 > 73 75 Nd 0.11747409588509 0.58333333333333 0.95594642702853 144.242 > 73 76 Nd 0.61747409588509 0.58333333333333 0.95594642702853 144.242 > 73 77 Nd 0.11747409588509 0.91666666666667 0.95594642702853 144.242 > 73 78 Nd 0.61747409588509 0.91666666666667 0.95594642702853 144.242 > 73 79 Nd 0.38252590411491 0.08333333333333 0.04405357297147 144.242 > 79 80 Nd 0.88252590411491 0.08333333333333 0.04405357297147 144.242 > 79 81 Nd 0.38252590411491 0.41666666666667 0.04405357297147 144.242 > 79 82 Nd 0.88252590411491 0.41666666666667 0.04405357297147 144.242 > 79 83 Nd 0.38252590411491 0.75000000000000 0.04405357297147 144.242 > 79 84 Nd 0.88252590411491 0.75000000000000 0.04405357297147 144.242 > 79 85 Nd 0.36747409588509 0.25000000000000 0.54405357297147 144.242 > 85 86 Nd 0.86747409588509 0.25000000000000 0.54405357297147 144.242 > 85 87 Nd 0.36747409588509 0.58333333333333 0.54405357297147 144.242 > 85 88 Nd 0.86747409588509 0.58333333333333 0.54405357297147 144.242 > 85 89 Nd 0.36747409588509 0.91666666666667 0.54405357297147 144.242 > 85 90 Nd 0.86747409588509 0.91666666666667 0.54405357297147 144.242 > 85 91 Nd 0.13252590411491 0.08333333333333 0.45594642702853 144.242 > 91 92 Nd 0.63252590411491 0.08333333333333 0.45594642702853 144.242 > 91 93 Nd 0.13252590411491 0.41666666666667 0.45594642702853 144.242 > 91 94 Nd 0.63252590411491 0.41666666666667 0.45594642702853 144.242 > 91 95 Nd 0.13252590411491 0.75000000000000 0.45594642702853 144.242 > 91 96 Nd 0.63252590411491 0.75000000000000 0.45594642702853 144.242 > 91 97 Nd 0.07160925931597 0.08333333333333 0.70420349346270 144.242 > 97 98 Nd 0.57160925931597 0.08333333333333 0.70420349346270 144.242 > 97 99 Nd 0.07160925931597 0.41666666666667 0.70420349346270 144.242 > 97 100 Nd 0.57160925931597 0.41666666666667 0.70420349346270 144.242 > 97 101 Nd 0.07160925931597 0.75000000000000 0.70420349346270 144.242 > 97 102 Nd 0.57160925931597 0.75000000000000 0.70420349346270 144.242 > 97 103 Nd 0.42839074068403 0.25000000000000 0.29579650653730 144.242 > 103 104 Nd 0.92839074068403 0.25000000000000 0.29579650653730 144.242 > 103 105 Nd 0.42839074068403 0.58333333333333 0.29579650653730 144.242 > 103 106 Nd 0.92839074068403 0.58333333333333 0.29579650653730 144.242 > 103 107 Nd 0.42839074068403 0.91666666666667 0.29579650653730 144.242 > 103 108 Nd 0.92839074068403 0.91666666666667 0.29579650653730 144.242 > 103 109 Nd 0.32160925931597 0.08333333333333 0.79579650653730 144.242 > 109 110 Nd 0.82160925931597 0.08333333333333 0.79579650653730 144.242 > 109 111 Nd 0.32160925931597 0.41666666666667 0.79579650653730 144.242 > 109 112 Nd 0.82160925931597 0.41666666666667 0.79579650653730 144.242 > 109 113 Nd 0.32160925931597 0.75000000000000 0.79579650653730 144.242 > 109 114 Nd 0.82160925931597 0.75000000000000 0.79579650653730 144.242 > 109 115 Nd 0.17839074068403 0.25000000000000 0.20420349346270 144.242 > 115 116 Nd 0.67839074068403 0.25000000000000 0.20420349346270 144.242 > 115 117 Nd 0.17839074068403 0.58333333333333 0.20420349346270 144.242 > 115 118 Nd 0.67839074068403 0.58333333333333 0.20420349346270 144.242 > 115 119 Nd 0.17839074068403 0.91666666666667 0.20420349346270 144.242 > 115 120 Nd 0.67839074068403 0.91666666666667 0.20420349346270 144.242 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4237950 0.0000000 0.0000000 0.0000000 8.6808437 0.0000000 0.0000000 0.0000000 9.2364706 -------------------------- Born effective charges -------------------------- 1 S -2.9031019 0.0000000 0.0442283 0.0000000 -2.2762907 0.0000000 -0.4714590 0.0000000 -3.0008736 2 S -2.9031019 0.0000000 0.0442283 0.0000000 -2.2762907 0.0000000 -0.4714590 0.0000000 -3.0008736 3 S -2.9031019 0.0000000 -0.0442283 0.0000000 -2.2762907 0.0000000 0.4714590 0.0000000 -3.0008736 4 S -2.9031019 0.0000000 -0.0442283 0.0000000 -2.2762907 0.0000000 0.4714590 0.0000000 -3.0008736 5 S -2.6023288 0.0000000 -0.3164137 0.0000000 -3.1970929 0.0000000 -0.4218148 0.0000000 -2.2330115 6 S -2.6023288 0.0000000 -0.3164137 0.0000000 -3.1970929 0.0000000 -0.4218148 0.0000000 -2.2330115 7 S -2.6023288 0.0000000 0.3164137 0.0000000 -3.1970929 0.0000000 0.4218148 0.0000000 -2.2330115 8 S -2.6023288 0.0000000 0.3164137 0.0000000 -3.1970929 0.0000000 0.4218148 0.0000000 -2.2330115 9 S -2.0965937 0.0000000 -0.2348921 0.0000000 -3.1223704 0.0000000 -0.3830885 0.0000000 -2.9443258 10 S -2.0965937 0.0000000 -0.2348921 0.0000000 -3.1223704 0.0000000 -0.3830885 0.0000000 -2.9443258 11 S -2.0965937 0.0000000 0.2348921 0.0000000 -3.1223704 0.0000000 0.3830885 0.0000000 -2.9443258 12 S -2.0965937 0.0000000 0.2348921 0.0000000 -3.1223704 0.0000000 0.3830885 0.0000000 -2.9443258 13 Nd 3.9125149 0.0000000 -0.1213107 0.0000000 3.9731920 0.0000000 0.3703622 0.0000000 4.1764285 14 Nd 3.9125149 0.0000000 -0.1213107 0.0000000 3.9731920 0.0000000 0.3703622 0.0000000 4.1764285 15 Nd 3.9125149 0.0000000 0.1213107 0.0000000 3.9731920 0.0000000 -0.3703622 0.0000000 4.1764285 16 Nd 3.9125149 0.0000000 0.1213107 0.0000000 3.9731920 0.0000000 -0.3703622 0.0000000 4.1764285 17 Nd 3.6895095 0.0000000 0.0319707 0.0000000 4.6225620 0.0000000 -0.1280154 0.0000000 4.0017824 18 Nd 3.6895095 0.0000000 0.0319707 0.0000000 4.6225620 0.0000000 -0.1280154 0.0000000 4.0017824 19 Nd 3.6895095 0.0000000 -0.0319707 0.0000000 4.6225620 0.0000000 0.1280154 0.0000000 4.0017824 20 Nd 3.6895095 0.0000000 -0.0319707 0.0000000 4.6225620 0.0000000 0.1280154 0.0000000 4.0017824 ---------------------------------------------------------------------------- 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[ 25, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 2026-01-07 18:32:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:32:18]------------------------- Compiled with OpenMP support (max 48 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.387773750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009290860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): 1 S 0.00620515456628 0.25000000000000 0.88992780933513 32.065 2 S 0.99379484543372 0.75000000000000 0.11007219066488 32.065 3 S 0.50620515456628 0.25000000000000 0.61007219066487 32.065 4 S 0.49379484543372 0.75000000000000 0.38992780933512 32.065 5 S 0.35516538985778 0.75000000000000 0.78085022199971 32.065 6 S 0.64483461014222 0.25000000000000 0.21914977800029 32.065 7 S 0.85516538985778 0.75000000000000 0.71914977800029 32.065 8 S 0.14483461014223 0.25000000000000 0.28085022199971 32.065 9 S 0.37372773203471 0.25000000000000 0.06725469003506 32.065 10 S 0.62627226796529 0.75000000000000 0.93274530996494 32.065 11 S 0.87372773203471 0.25000000000000 0.43274530996494 32.065 12 S 0.12627226796529 0.75000000000000 0.56725469003506 32.065 13 Nd 0.23494819177018 0.75000000000000 0.95594642702853 144.242 14 Nd 0.76505180822982 0.25000000000000 0.04405357297147 144.242 15 Nd 0.73494819177018 0.75000000000000 0.54405357297147 144.242 16 Nd 0.26505180822982 0.25000000000000 0.45594642702853 144.242 17 Nd 0.14321851863193 0.25000000000000 0.70420349346270 144.242 18 Nd 0.85678148136807 0.75000000000000 0.29579650653730 144.242 19 Nd 0.64321851863193 0.25000000000000 0.79579650653730 144.242 20 Nd 0.35678148136807 0.75000000000000 0.20420349346270 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.775547500000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.027872580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.431128070000000 Atomic positions (fractional): 1 S 0.00310257728314 0.08333333333333 0.88992780933513 32.065 > 1 2 S 0.50310257728314 0.08333333333333 0.88992780933513 32.065 > 1 3 S 0.00310257728314 0.41666666666667 0.88992780933513 32.065 > 1 4 S 0.50310257728314 0.41666666666667 0.88992780933513 32.065 > 1 5 S 0.00310257728314 0.75000000000000 0.88992780933513 32.065 > 1 6 S 0.50310257728314 0.75000000000000 0.88992780933513 32.065 > 1 7 S 0.49689742271686 0.25000000000000 0.11007219066488 32.065 > 7 8 S 0.99689742271686 0.25000000000000 0.11007219066488 32.065 > 7 9 S 0.49689742271686 0.58333333333333 0.11007219066488 32.065 > 7 10 S 0.99689742271686 0.58333333333333 0.11007219066488 32.065 > 7 11 S 0.49689742271686 0.91666666666667 0.11007219066488 32.065 > 7 12 S 0.99689742271686 0.91666666666667 0.11007219066488 32.065 > 7 13 S 0.25310257728314 0.08333333333333 0.61007219066487 32.065 > 13 14 S 0.75310257728314 0.08333333333333 0.61007219066487 32.065 > 13 15 S 0.25310257728314 0.41666666666667 0.61007219066487 32.065 > 13 16 S 0.75310257728314 0.41666666666667 0.61007219066487 32.065 > 13 17 S 0.25310257728314 0.75000000000000 0.61007219066487 32.065 > 13 18 S 0.75310257728314 0.75000000000000 0.61007219066487 32.065 > 13 19 S 0.24689742271686 0.25000000000000 0.38992780933512 32.065 > 19 20 S 0.74689742271686 0.25000000000000 0.38992780933512 32.065 > 19 21 S 0.24689742271686 0.58333333333333 0.38992780933512 32.065 > 19 22 S 0.74689742271686 0.58333333333333 0.38992780933512 32.065 > 19 23 S 0.24689742271686 0.91666666666667 0.38992780933512 32.065 > 19 24 S 0.74689742271686 0.91666666666667 0.38992780933512 32.065 > 19 25 S 0.17758269492889 0.25000000000000 0.78085022199971 32.065 > 25 26 S 0.67758269492889 0.25000000000000 0.78085022199971 32.065 > 25 27 S 0.17758269492889 0.58333333333333 0.78085022199971 32.065 > 25 28 S 0.67758269492889 0.58333333333333 0.78085022199971 32.065 > 25 29 S 0.17758269492889 0.91666666666667 0.78085022199971 32.065 > 25 30 S 0.67758269492889 0.91666666666667 0.78085022199971 32.065 > 25 31 S 0.32241730507111 0.08333333333333 0.21914977800029 32.065 > 31 32 S 0.82241730507111 0.08333333333333 0.21914977800029 32.065 > 31 33 S 0.32241730507111 0.41666666666667 0.21914977800029 32.065 > 31 34 S 0.82241730507111 0.41666666666667 0.21914977800029 32.065 > 31 35 S 0.32241730507111 0.75000000000000 0.21914977800029 32.065 > 31 36 S 0.82241730507111 0.75000000000000 0.21914977800029 32.065 > 31 37 S 0.42758269492889 0.25000000000000 0.71914977800029 32.065 > 37 38 S 0.92758269492889 0.25000000000000 0.71914977800029 32.065 > 37 39 S 0.42758269492889 0.58333333333333 0.71914977800029 32.065 > 37 40 S 0.92758269492889 0.58333333333333 0.71914977800029 32.065 > 37 41 S 0.42758269492889 0.91666666666667 0.71914977800029 32.065 > 37 42 S 0.92758269492889 0.91666666666667 0.71914977800029 32.065 > 37 43 S 0.07241730507111 0.08333333333333 0.28085022199971 32.065 > 43 44 S 0.57241730507111 0.08333333333333 0.28085022199971 32.065 > 43 45 S 0.07241730507111 0.41666666666667 0.28085022199971 32.065 > 43 46 S 0.57241730507111 0.41666666666667 0.28085022199971 32.065 > 43 47 S 0.07241730507111 0.75000000000000 0.28085022199971 32.065 > 43 48 S 0.57241730507111 0.75000000000000 0.28085022199971 32.065 > 43 49 S 0.18686386601736 0.08333333333333 0.06725469003506 32.065 > 49 50 S 0.68686386601736 0.08333333333333 0.06725469003506 32.065 > 49 51 S 0.18686386601736 0.41666666666667 0.06725469003506 32.065 > 49 52 S 0.68686386601736 0.41666666666667 0.06725469003506 32.065 > 49 53 S 0.18686386601736 0.75000000000000 0.06725469003506 32.065 > 49 54 S 0.68686386601736 0.75000000000000 0.06725469003506 32.065 > 49 55 S 0.31313613398264 0.25000000000000 0.93274530996494 32.065 > 55 56 S 0.81313613398264 0.25000000000000 0.93274530996494 32.065 > 55 57 S 0.31313613398264 0.58333333333333 0.93274530996494 32.065 > 55 58 S 0.81313613398264 0.58333333333333 0.93274530996494 32.065 > 55 59 S 0.31313613398264 0.91666666666667 0.93274530996494 32.065 > 55 60 S 0.81313613398264 0.91666666666667 0.93274530996494 32.065 > 55 61 S 0.43686386601736 0.08333333333333 0.43274530996494 32.065 > 61 62 S 0.93686386601736 0.08333333333333 0.43274530996494 32.065 > 61 63 S 0.43686386601736 0.41666666666667 0.43274530996494 32.065 > 61 64 S 0.93686386601736 0.41666666666667 0.43274530996494 32.065 > 61 65 S 0.43686386601736 0.75000000000000 0.43274530996494 32.065 > 61 66 S 0.93686386601736 0.75000000000000 0.43274530996494 32.065 > 61 67 S 0.06313613398264 0.25000000000000 0.56725469003506 32.065 > 67 68 S 0.56313613398264 0.25000000000000 0.56725469003506 32.065 > 67 69 S 0.06313613398264 0.58333333333333 0.56725469003506 32.065 > 67 70 S 0.56313613398264 0.58333333333333 0.56725469003506 32.065 > 67 71 S 0.06313613398264 0.91666666666667 0.56725469003506 32.065 > 67 72 S 0.56313613398264 0.91666666666667 0.56725469003506 32.065 > 67 73 Nd 0.11747409588509 0.25000000000000 0.95594642702853 144.242 > 73 74 Nd 0.61747409588509 0.25000000000000 0.95594642702853 144.242 > 73 75 Nd 0.11747409588509 0.58333333333333 0.95594642702853 144.242 > 73 76 Nd 0.61747409588509 0.58333333333333 0.95594642702853 144.242 > 73 77 Nd 0.11747409588509 0.91666666666667 0.95594642702853 144.242 > 73 78 Nd 0.61747409588509 0.91666666666667 0.95594642702853 144.242 > 73 79 Nd 0.38252590411491 0.08333333333333 0.04405357297147 144.242 > 79 80 Nd 0.88252590411491 0.08333333333333 0.04405357297147 144.242 > 79 81 Nd 0.38252590411491 0.41666666666667 0.04405357297147 144.242 > 79 82 Nd 0.88252590411491 0.41666666666667 0.04405357297147 144.242 > 79 83 Nd 0.38252590411491 0.75000000000000 0.04405357297147 144.242 > 79 84 Nd 0.88252590411491 0.75000000000000 0.04405357297147 144.242 > 79 85 Nd 0.36747409588509 0.25000000000000 0.54405357297147 144.242 > 85 86 Nd 0.86747409588509 0.25000000000000 0.54405357297147 144.242 > 85 87 Nd 0.36747409588509 0.58333333333333 0.54405357297147 144.242 > 85 88 Nd 0.86747409588509 0.58333333333333 0.54405357297147 144.242 > 85 89 Nd 0.36747409588509 0.91666666666667 0.54405357297147 144.242 > 85 90 Nd 0.86747409588509 0.91666666666667 0.54405357297147 144.242 > 85 91 Nd 0.13252590411491 0.08333333333333 0.45594642702853 144.242 > 91 92 Nd 0.63252590411491 0.08333333333333 0.45594642702853 144.242 > 91 93 Nd 0.13252590411491 0.41666666666667 0.45594642702853 144.242 > 91 94 Nd 0.63252590411491 0.41666666666667 0.45594642702853 144.242 > 91 95 Nd 0.13252590411491 0.75000000000000 0.45594642702853 144.242 > 91 96 Nd 0.63252590411491 0.75000000000000 0.45594642702853 144.242 > 91 97 Nd 0.07160925931597 0.08333333333333 0.70420349346270 144.242 > 97 98 Nd 0.57160925931597 0.08333333333333 0.70420349346270 144.242 > 97 99 Nd 0.07160925931597 0.41666666666667 0.70420349346270 144.242 > 97 100 Nd 0.57160925931597 0.41666666666667 0.70420349346270 144.242 > 97 101 Nd 0.07160925931597 0.75000000000000 0.70420349346270 144.242 > 97 102 Nd 0.57160925931597 0.75000000000000 0.70420349346270 144.242 > 97 103 Nd 0.42839074068403 0.25000000000000 0.29579650653730 144.242 > 103 104 Nd 0.92839074068403 0.25000000000000 0.29579650653730 144.242 > 103 105 Nd 0.42839074068403 0.58333333333333 0.29579650653730 144.242 > 103 106 Nd 0.92839074068403 0.58333333333333 0.29579650653730 144.242 > 103 107 Nd 0.42839074068403 0.91666666666667 0.29579650653730 144.242 > 103 108 Nd 0.92839074068403 0.91666666666667 0.29579650653730 144.242 > 103 109 Nd 0.32160925931597 0.08333333333333 0.79579650653730 144.242 > 109 110 Nd 0.82160925931597 0.08333333333333 0.79579650653730 144.242 > 109 111 Nd 0.32160925931597 0.41666666666667 0.79579650653730 144.242 > 109 112 Nd 0.82160925931597 0.41666666666667 0.79579650653730 144.242 > 109 113 Nd 0.32160925931597 0.75000000000000 0.79579650653730 144.242 > 109 114 Nd 0.82160925931597 0.75000000000000 0.79579650653730 144.242 > 109 115 Nd 0.17839074068403 0.25000000000000 0.20420349346270 144.242 > 115 116 Nd 0.67839074068403 0.25000000000000 0.20420349346270 144.242 > 115 117 Nd 0.17839074068403 0.58333333333333 0.20420349346270 144.242 > 115 118 Nd 0.67839074068403 0.58333333333333 0.20420349346270 144.242 > 115 119 Nd 0.17839074068403 0.91666666666667 0.20420349346270 144.242 > 115 120 Nd 0.67839074068403 0.91666666666667 0.20420349346270 144.242 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4237950 0.0000000 0.0000000 0.0000000 8.6808437 0.0000000 0.0000000 0.0000000 9.2364706 -------------------------- Born effective charges -------------------------- 1 S -2.9031019 0.0000000 0.0442283 0.0000000 -2.2762907 0.0000000 -0.4714590 0.0000000 -3.0008736 2 S -2.9031019 0.0000000 0.0442283 0.0000000 -2.2762907 0.0000000 -0.4714590 0.0000000 -3.0008736 3 S -2.9031019 0.0000000 -0.0442283 0.0000000 -2.2762907 0.0000000 0.4714590 0.0000000 -3.0008736 4 S -2.9031019 0.0000000 -0.0442283 0.0000000 -2.2762907 0.0000000 0.4714590 0.0000000 -3.0008736 5 S -2.6023288 0.0000000 -0.3164137 0.0000000 -3.1970929 0.0000000 -0.4218148 0.0000000 -2.2330115 6 S -2.6023288 0.0000000 -0.3164137 0.0000000 -3.1970929 0.0000000 -0.4218148 0.0000000 -2.2330115 7 S -2.6023288 0.0000000 0.3164137 0.0000000 -3.1970929 0.0000000 0.4218148 0.0000000 -2.2330115 8 S -2.6023288 0.0000000 0.3164137 0.0000000 -3.1970929 0.0000000 0.4218148 0.0000000 -2.2330115 9 S -2.0965937 0.0000000 -0.2348921 0.0000000 -3.1223704 0.0000000 -0.3830885 0.0000000 -2.9443258 10 S -2.0965937 0.0000000 -0.2348921 0.0000000 -3.1223704 0.0000000 -0.3830885 0.0000000 -2.9443258 11 S -2.0965937 0.0000000 0.2348921 0.0000000 -3.1223704 0.0000000 0.3830885 0.0000000 -2.9443258 12 S -2.0965937 0.0000000 0.2348921 0.0000000 -3.1223704 0.0000000 0.3830885 0.0000000 -2.9443258 13 Nd 3.9125149 0.0000000 -0.1213107 0.0000000 3.9731920 0.0000000 0.3703622 0.0000000 4.1764285 14 Nd 3.9125149 0.0000000 -0.1213107 0.0000000 3.9731920 0.0000000 0.3703622 0.0000000 4.1764285 15 Nd 3.9125149 0.0000000 0.1213107 0.0000000 3.9731920 0.0000000 -0.3703622 0.0000000 4.1764285 16 Nd 3.9125149 0.0000000 0.1213107 0.0000000 3.9731920 0.0000000 -0.3703622 0.0000000 4.1764285 17 Nd 3.6895095 0.0000000 0.0319707 0.0000000 4.6225620 0.0000000 -0.1280154 0.0000000 4.0017824 18 Nd 3.6895095 0.0000000 0.0319707 0.0000000 4.6225620 0.0000000 -0.1280154 0.0000000 4.0017824 19 Nd 3.6895095 0.0000000 -0.0319707 0.0000000 4.6225620 0.0000000 0.1280154 0.0000000 4.0017824 20 Nd 3.6895095 0.0000000 -0.0319707 0.0000000 4.6225620 0.0000000 0.1280154 0.0000000 4.0017824 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 7 12 3 ] 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: 0.54, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 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 1.534 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.736 ( 0.000 0.000 0.000) 0.000 5.829 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.401 ( 0.000 0.000 0.000) 0.000 6.560 ( 0.000 0.000 0.000) 0.000 6.667 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 6.999 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.206 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.502 ( 0.000 0.000 0.000) 0.000 8.523 ( 0.000 0.000 0.000) 0.000 8.787 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 9.273 ( 0.000 0.000 0.000) 0.000 9.690 ( 0.000 0.000 0.000) 0.000 9.695 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 26.602 0.000 0.000) 26.602 0.571 ( 29.008 0.000 0.000) 29.008 0.897 ( 45.469 0.000 0.000) 45.469 1.601 ( 3.025 0.000 0.000) 3.025 1.608 ( 7.222 0.000 0.000) 7.222 1.736 ( 2.080 0.000 0.000) 2.080 1.825 ( 7.826 0.000 0.000) 7.826 2.279 ( -7.268 0.000 0.000) 7.268 2.422 ( -4.844 0.000 0.000) 4.844 2.453 ( 3.027 0.000 0.000) 3.027 2.492 ( -2.794 0.000 0.000) 2.794 2.569 ( -4.856 0.000 0.000) 4.856 2.614 ( 8.260 0.000 0.000) 8.260 2.806 ( -3.324 0.000 0.000) 3.324 2.860 ( -4.288 0.000 0.000) 4.288 2.887 ( -2.470 0.000 0.000) 2.470 2.999 ( 11.313 0.000 0.000) 11.313 3.310 ( 0.941 0.000 0.000) 0.941 3.618 ( -7.555 0.000 0.000) 7.555 3.677 ( 6.115 0.000 0.000) 6.115 3.950 ( -5.234 0.000 0.000) 5.234 4.367 ( 1.872 0.000 0.000) 1.872 4.557 ( -7.058 0.000 0.000) 7.058 4.588 ( -4.002 0.000 0.000) 4.002 5.176 ( -0.406 0.000 0.000) 0.406 5.373 ( -13.364 0.000 0.000) 13.364 5.553 ( -14.048 0.000 0.000) 14.048 5.722 ( -7.172 0.000 0.000) 7.172 5.879 ( 2.404 0.000 0.000) 2.404 5.921 ( -0.862 0.000 0.000) 0.862 5.949 ( 5.217 0.000 0.000) 5.217 5.986 ( -1.853 0.000 0.000) 1.853 5.994 ( -2.137 0.000 0.000) 2.137 6.185 ( -2.327 0.000 0.000) 2.327 6.313 ( -6.354 0.000 0.000) 6.354 6.346 ( 4.027 0.000 0.000) 4.027 6.384 ( 3.588 0.000 0.000) 3.588 6.630 ( -4.568 0.000 0.000) 4.568 6.647 ( -2.676 0.000 0.000) 2.676 6.668 ( 8.113 0.000 0.000) 8.113 6.697 ( 0.681 0.000 0.000) 0.681 6.765 ( 7.095 0.000 0.000) 7.095 6.803 ( 0.175 0.000 0.000) 0.175 6.942 ( 0.645 0.000 0.000) 0.645 6.991 ( -0.686 0.000 0.000) 0.686 7.056 ( -2.656 0.000 0.000) 2.656 7.283 ( 1.893 0.000 0.000) 1.893 7.297 ( 1.820 0.000 0.000) 1.820 7.325 ( 6.904 0.000 0.000) 6.904 7.336 ( 1.153 0.000 0.000) 1.153 7.473 ( 0.240 0.000 0.000) 0.240 7.914 ( -6.330 0.000 0.000) 6.330 8.306 ( -2.827 0.000 0.000) 2.827 8.386 ( -9.087 0.000 0.000) 9.087 8.543 ( 2.460 0.000 0.000) 2.460 8.776 ( 0.009 0.000 0.000) 0.009 9.358 ( 9.044 0.000 0.000) 9.044 9.443 ( 1.774 0.000 0.000) 1.774 9.686 ( -0.635 0.000 0.000) 0.635 9.698 ( 0.320 0.000 0.000) 0.320 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 23.442 0.000 0.000) 23.442 1.111 ( 26.585 0.000 0.000) 26.585 1.667 ( 17.365 0.000 0.000) 17.365 1.759 ( 26.058 0.000 0.000) 26.058 1.788 ( 10.530 0.000 0.000) 10.530 1.847 ( 9.590 0.000 0.000) 9.590 2.024 ( 11.987 0.000 0.000) 11.987 2.135 ( -4.176 0.000 0.000) 4.176 2.276 ( -10.186 0.000 0.000) 10.186 2.411 ( -5.445 0.000 0.000) 5.445 2.433 ( -8.907 0.000 0.000) 8.907 2.533 ( 4.943 0.000 0.000) 4.943 2.590 ( -5.384 0.000 0.000) 5.384 2.738 ( -8.248 0.000 0.000) 8.248 2.823 ( -4.017 0.000 0.000) 4.017 2.956 ( 9.922 0.000 0.000) 9.922 3.207 ( 5.082 0.000 0.000) 5.082 3.296 ( 2.725 0.000 0.000) 2.725 3.480 ( -2.822 0.000 0.000) 2.822 3.754 ( -15.326 0.000 0.000) 15.326 3.829 ( 7.102 0.000 0.000) 7.102 4.354 ( -13.744 0.000 0.000) 13.744 4.396 ( 0.919 0.000 0.000) 0.919 4.499 ( -4.283 0.000 0.000) 4.283 5.144 ( -9.167 0.000 0.000) 9.167 5.175 ( 0.254 0.000 0.000) 0.254 5.284 ( -12.011 0.000 0.000) 12.011 5.541 ( -10.358 0.000 0.000) 10.358 5.905 ( -0.621 0.000 0.000) 0.621 5.917 ( 1.668 0.000 0.000) 1.668 5.945 ( -2.179 0.000 0.000) 2.179 5.958 ( -1.171 0.000 0.000) 1.171 6.006 ( 0.628 0.000 0.000) 0.628 6.116 ( -4.565 0.000 0.000) 4.565 6.224 ( -1.985 0.000 0.000) 1.985 6.417 ( -2.470 0.000 0.000) 2.470 6.433 ( 4.493 0.000 0.000) 4.493 6.575 ( 1.561 0.000 0.000) 1.561 6.599 ( -2.106 0.000 0.000) 2.106 6.715 ( 1.192 0.000 0.000) 1.192 6.780 ( 1.711 0.000 0.000) 1.711 6.796 ( -0.940 0.000 0.000) 0.940 6.934 ( 9.245 0.000 0.000) 9.245 6.955 ( 0.669 0.000 0.000) 0.669 6.978 ( -0.575 0.000 0.000) 0.575 7.040 ( 1.965 0.000 0.000) 1.965 7.296 ( 0.632 0.000 0.000) 0.632 7.337 ( 2.026 0.000 0.000) 2.026 7.360 ( 1.171 0.000 0.000) 1.171 7.469 ( -0.814 0.000 0.000) 0.814 7.474 ( 6.403 0.000 0.000) 6.403 7.725 ( -11.631 0.000 0.000) 11.631 8.229 ( -4.277 0.000 0.000) 4.277 8.252 ( -4.381 0.000 0.000) 4.381 8.616 ( 4.558 0.000 0.000) 4.558 8.781 ( -0.082 0.000 0.000) 0.082 9.477 ( 3.365 0.000 0.000) 3.365 9.531 ( 6.528 0.000 0.000) 6.528 9.663 ( -1.839 0.000 0.000) 1.839 9.700 ( -0.275 0.000 0.000) 0.275 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 19.325 0.000 0.000) 19.325 1.586 ( 22.135 0.000 0.000) 22.135 1.740 ( -10.108 0.000 0.000) 10.108 1.917 ( -6.206 0.000 0.000) 6.206 1.947 ( 7.065 0.000 0.000) 7.065 2.045 ( 5.533 0.000 0.000) 5.533 2.098 ( 0.149 0.000 0.000) 0.149 2.204 ( -0.724 0.000 0.000) 0.724 2.273 ( -3.235 0.000 0.000) 3.235 2.342 ( 5.373 0.000 0.000) 5.373 2.374 ( -2.195 0.000 0.000) 2.195 2.547 ( -11.226 0.000 0.000) 11.226 2.635 ( 5.411 0.000 0.000) 5.411 2.669 ( 29.092 0.000 0.000) 29.092 2.736 ( -4.921 0.000 0.000) 4.921 3.022 ( 1.798 0.000 0.000) 1.798 3.121 ( -8.159 0.000 0.000) 8.159 3.277 ( -27.307 0.000 0.000) 27.307 3.528 ( 15.795 0.000 0.000) 15.795 3.631 ( 5.422 0.000 0.000) 5.422 3.899 ( 0.989 0.000 0.000) 0.989 4.051 ( -15.741 0.000 0.000) 15.741 4.412 ( 1.043 0.000 0.000) 1.043 4.440 ( -1.988 0.000 0.000) 1.988 5.041 ( -1.376 0.000 0.000) 1.376 5.087 ( -5.927 0.000 0.000) 5.927 5.232 ( 3.894 0.000 0.000) 3.894 5.353 ( -8.433 0.000 0.000) 8.433 5.899 ( 0.047 0.000 0.000) 0.047 5.910 ( -1.216 0.000 0.000) 1.216 5.951 ( 1.964 0.000 0.000) 1.964 5.962 ( 1.808 0.000 0.000) 1.808 5.990 ( -1.803 0.000 0.000) 1.803 6.025 ( -4.388 0.000 0.000) 4.388 6.239 ( 3.133 0.000 0.000) 3.133 6.326 ( -5.321 0.000 0.000) 5.321 6.510 ( 3.318 0.000 0.000) 3.318 6.561 ( -2.101 0.000 0.000) 2.101 6.655 ( 5.013 0.000 0.000) 5.013 6.741 ( 1.489 0.000 0.000) 1.489 6.745 ( -3.963 0.000 0.000) 3.963 6.771 ( -1.513 0.000 0.000) 1.513 6.965 ( 0.336 0.000 0.000) 0.336 6.970 ( -0.247 0.000 0.000) 0.247 7.078 ( 4.606 0.000 0.000) 4.606 7.099 ( 2.116 0.000 0.000) 2.116 7.330 ( 3.438 0.000 0.000) 3.438 7.368 ( 1.036 0.000 0.000) 1.036 7.375 ( 0.249 0.000 0.000) 0.249 7.424 ( -4.751 0.000 0.000) 4.751 7.543 ( 0.807 0.000 0.000) 0.807 7.557 ( -3.416 0.000 0.000) 3.416 8.175 ( -0.826 0.000 0.000) 0.826 8.193 ( -2.164 0.000 0.000) 2.164 8.701 ( 3.947 0.000 0.000) 3.947 8.761 ( -2.096 0.000 0.000) 2.096 9.545 ( 3.716 0.000 0.000) 3.716 9.614 ( -3.167 0.000 0.000) 3.167 9.631 ( 3.795 0.000 0.000) 3.795 9.682 ( -1.667 0.000 0.000) 1.667 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 27.456 0.000) 27.456 0.616 ( 0.000 29.190 0.000) 29.190 1.050 ( 0.000 49.562 0.000) 49.562 1.625 ( 0.000 8.573 0.000) 8.573 1.668 ( 0.000 8.581 0.000) 8.581 1.770 ( 0.000 4.049 0.000) 4.049 1.775 ( 0.000 2.960 0.000) 2.960 2.311 ( 0.000 -3.285 0.000) 3.285 2.463 ( 0.000 7.026 0.000) 7.026 2.618 ( 0.000 13.728 0.000) 13.728 2.634 ( 0.000 1.273 0.000) 1.273 2.672 ( 0.000 14.626 0.000) 14.626 2.690 ( 0.000 12.064 0.000) 12.064 2.895 ( 0.000 1.110 0.000) 1.110 2.945 ( 0.000 3.013 0.000) 3.013 3.006 ( 0.000 11.203 0.000) 11.203 3.007 ( 0.000 10.754 0.000) 10.754 3.282 ( 0.000 3.139 0.000) 3.139 3.582 ( 0.000 -3.962 0.000) 3.962 3.679 ( 0.000 -1.936 0.000) 1.936 3.971 ( 0.000 -2.076 0.000) 2.076 4.276 ( 0.000 -6.490 0.000) 6.490 4.559 ( 0.000 -6.746 0.000) 6.746 4.561 ( 0.000 -6.004 0.000) 6.004 5.192 ( 0.000 1.240 0.000) 1.240 5.431 ( 0.000 -9.539 0.000) 9.539 5.522 ( 0.000 -3.342 0.000) 3.342 5.685 ( 0.000 -3.155 0.000) 3.155 5.765 ( 0.000 -4.994 0.000) 4.994 5.774 ( 0.000 -6.264 0.000) 6.264 6.039 ( 0.000 -0.970 0.000) 0.970 6.129 ( 0.000 -0.105 0.000) 0.105 6.227 ( 0.000 11.981 0.000) 11.981 6.264 ( 0.000 0.458 0.000) 0.458 6.265 ( 0.000 4.415 0.000) 4.415 6.317 ( 0.000 -3.030 0.000) 3.030 6.417 ( 0.000 6.851 0.000) 6.851 6.486 ( 0.000 -7.290 0.000) 7.290 6.487 ( 0.000 -5.691 0.000) 5.691 6.677 ( 0.000 0.791 0.000) 0.791 6.811 ( 0.000 8.960 0.000) 8.960 6.818 ( 0.000 11.165 0.000) 11.165 6.831 ( 0.000 7.673 0.000) 7.673 6.864 ( 0.000 5.112 0.000) 5.112 6.929 ( 0.000 -0.353 0.000) 0.353 7.132 ( 0.000 3.028 0.000) 3.028 7.212 ( 0.000 0.660 0.000) 0.660 7.268 ( 0.000 -4.321 0.000) 4.321 7.307 ( 0.000 2.438 0.000) 2.438 7.309 ( 0.000 1.749 0.000) 1.749 7.616 ( 0.000 4.128 0.000) 4.128 8.327 ( 0.000 -0.183 0.000) 0.183 8.464 ( 0.000 -3.739 0.000) 3.739 8.473 ( 0.000 -4.477 0.000) 4.477 8.786 ( 0.000 0.092 0.000) 0.092 8.810 ( 0.000 0.990 0.000) 0.990 9.230 ( 0.000 -3.790 0.000) 3.790 9.343 ( 0.000 -1.039 0.000) 1.039 9.640 ( 0.000 -5.061 0.000) 5.061 9.643 ( 0.000 -4.448 0.000) 4.448 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.14 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 15.450 19.437 0.000) 24.830 0.775 ( 17.120 19.585 0.000) 26.013 1.436 ( 30.524 37.509 0.000) 48.360 1.690 ( 2.771 8.244 0.000) 8.698 1.701 ( 7.401 8.626 0.000) 11.366 1.784 ( 2.285 4.386 0.000) 4.945 1.858 ( 7.936 3.033 0.000) 8.496 2.250 ( -5.436 -1.318 0.000) 5.593 2.519 ( 4.368 5.398 0.000) 6.944 2.550 ( -6.439 9.383 0.000) 11.380 2.610 ( -3.372 5.571 0.000) 6.513 2.644 ( -3.006 14.358 0.000) 14.670 2.703 ( -0.673 6.748 0.000) 6.782 2.863 ( -3.903 0.453 0.000) 3.929 2.921 ( -2.198 3.342 0.000) 4.000 2.950 ( -0.450 13.267 0.000) 13.274 3.098 ( 8.775 9.193 0.000) 12.709 3.321 ( 0.473 1.749 0.000) 1.812 3.601 ( -6.907 -1.460 0.000) 7.059 3.654 ( 7.882 -1.662 0.000) 8.056 3.941 ( -4.066 -0.929 0.000) 4.171 4.293 ( 1.476 -6.939 0.000) 7.094 4.493 ( -6.168 -5.932 0.000) 8.558 4.533 ( -3.345 -5.345 0.000) 6.305 5.181 ( -0.979 0.694 0.000) 1.200 5.343 ( -11.852 -2.412 0.000) 12.095 5.463 ( -0.138 -12.677 0.000) 12.678 5.527 ( -12.054 -1.792 0.000) 12.186 5.819 ( 2.748 -4.272 0.000) 5.080 5.856 ( 2.625 -3.492 0.000) 4.369 5.991 ( -4.207 -2.750 0.000) 5.026 6.086 ( -0.510 4.301 0.000) 4.331 6.148 ( -5.642 8.715 0.000) 10.382 6.209 ( -5.304 2.680 0.000) 5.943 6.309 ( 0.111 1.707 0.000) 1.711 6.318 ( 3.301 -0.917 0.000) 3.426 6.449 ( -1.911 -4.465 0.000) 4.857 6.475 ( 2.313 2.090 0.000) 3.118 6.569 ( 5.872 -5.412 0.000) 7.986 6.730 ( 5.728 -0.309 0.000) 5.736 6.779 ( -2.956 7.312 0.000) 7.887 6.798 ( 0.095 8.790 0.000) 8.791 6.865 ( 0.717 4.789 0.000) 4.842 6.927 ( -0.106 -1.533 0.000) 1.536 6.958 ( 7.239 4.713 0.000) 8.638 7.076 ( -3.089 2.018 0.000) 3.689 7.273 ( -0.417 0.840 0.000) 0.938 7.303 ( 3.063 -2.835 0.000) 4.174 7.315 ( 5.970 1.458 0.000) 6.145 7.390 ( 6.054 4.422 0.000) 7.497 7.586 ( -2.679 3.917 0.000) 4.745 8.236 ( -20.334 5.242 0.000) 20.999 8.283 ( -4.088 -2.148 0.000) 4.618 8.513 ( 3.645 -2.585 0.000) 4.468 8.525 ( -13.833 11.012 0.000) 17.681 8.791 ( -1.988 2.100 0.000) 2.892 9.296 ( 8.103 -5.201 0.000) 9.628 9.410 ( 3.301 -2.514 0.000) 4.149 9.632 ( -0.715 -5.034 0.000) 5.084 9.650 ( 0.392 -4.493 0.000) 4.510 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.29 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 25.527 6.123 0.000) 26.251 1.144 ( 19.643 11.554 0.000) 22.789 1.777 ( 6.184 7.960 0.000) 10.080 1.883 ( 10.279 7.580 0.000) 12.772 1.894 ( 9.511 5.134 0.000) 10.808 2.017 ( 13.922 18.158 0.000) 22.881 2.056 ( 12.744 2.766 0.000) 13.041 2.165 ( 9.244 6.866 0.000) 11.515 2.368 ( -12.464 7.192 0.000) 14.390 2.503 ( -7.377 6.897 0.000) 10.099 2.553 ( -6.254 13.435 0.000) 14.819 2.592 ( 0.915 3.326 0.000) 3.449 2.655 ( -0.022 7.620 0.000) 7.620 2.744 ( -8.217 0.538 0.000) 8.235 2.867 ( -3.330 4.332 0.000) 5.464 3.010 ( 2.045 4.135 0.000) 4.613 3.243 ( 0.983 3.226 0.000) 3.373 3.352 ( 6.950 6.274 0.000) 9.363 3.498 ( 0.510 2.233 0.000) 2.291 3.776 ( -13.441 1.976 0.000) 13.585 3.825 ( 7.687 0.038 0.000) 7.687 4.318 ( 1.086 -7.180 0.000) 7.262 4.320 ( -11.675 -3.090 0.000) 12.077 4.453 ( -4.146 -4.571 0.000) 6.171 5.139 ( -8.092 -0.394 0.000) 8.102 5.168 ( -0.049 -0.457 0.000) 0.459 5.289 ( -11.226 0.878 0.000) 11.260 5.413 ( -4.768 -8.914 0.000) 10.109 5.851 ( -1.415 -2.451 0.000) 2.830 5.867 ( 1.952 -4.121 0.000) 4.560 5.913 ( -2.667 -3.793 0.000) 4.636 6.026 ( -4.589 5.487 0.000) 7.153 6.096 ( -5.680 1.400 0.000) 5.850 6.120 ( -0.576 5.181 0.000) 5.213 6.315 ( 0.284 5.733 0.000) 5.740 6.333 ( -1.933 -6.402 0.000) 6.688 6.442 ( 3.960 -1.813 0.000) 4.356 6.543 ( 3.732 2.986 0.000) 4.780 6.627 ( -0.426 0.582 0.000) 0.721 6.741 ( -1.084 0.188 0.000) 1.100 6.807 ( 0.699 7.648 0.000) 7.680 6.866 ( 6.907 -0.843 0.000) 6.959 6.876 ( -0.287 4.598 0.000) 4.607 6.932 ( 0.669 -2.911 0.000) 2.987 7.045 ( 0.626 1.014 0.000) 1.192 7.055 ( 3.084 3.182 0.000) 4.432 7.281 ( 1.303 2.196 0.000) 2.553 7.353 ( 1.226 0.319 0.000) 1.267 7.395 ( 2.847 1.854 0.000) 3.397 7.531 ( 6.885 5.211 0.000) 8.634 7.542 ( -0.827 2.597 0.000) 2.726 7.868 ( -16.463 8.886 0.000) 18.708 8.192 ( -4.538 -3.227 0.000) 5.569 8.313 ( -8.282 5.725 0.000) 10.068 8.597 ( 4.724 -1.664 0.000) 5.008 8.775 ( -0.588 -0.283 0.000) 0.653 9.422 ( 4.356 -5.164 0.000) 6.755 9.494 ( 5.418 -3.121 0.000) 6.252 9.609 ( -1.754 -5.013 0.000) 5.311 9.652 ( -0.294 -4.464 0.000) 4.474 ======================= Grid point 10 (8/56) ======================= q-point: ( 0.43 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 17.177 6.993 0.000) 18.546 1.619 ( 22.329 3.892 0.000) 22.665 1.798 ( -8.392 5.373 0.000) 9.965 2.014 ( 5.213 6.132 0.000) 8.048 2.017 ( -9.438 8.525 0.000) 12.718 2.083 ( 3.500 3.857 0.000) 5.209 2.139 ( 4.177 3.395 0.000) 5.382 2.265 ( 5.799 1.817 0.000) 6.077 2.372 ( -3.150 8.700 0.000) 9.252 2.395 ( -4.108 6.694 0.000) 7.854 2.460 ( -4.040 8.399 0.000) 9.320 2.558 ( -10.474 1.227 0.000) 10.546 2.692 ( 8.114 7.207 0.000) 10.853 2.793 ( -4.284 5.447 0.000) 6.930 2.824 ( 23.863 11.159 0.000) 26.343 3.030 ( 3.747 2.197 0.000) 4.344 3.124 ( -8.925 0.300 0.000) 8.930 3.368 ( -23.255 8.249 0.000) 24.675 3.584 ( 12.780 5.212 0.000) 13.802 3.653 ( 5.064 2.457 0.000) 5.628 3.911 ( 2.238 1.482 0.000) 2.685 4.062 ( -13.586 1.093 0.000) 13.630 4.345 ( 1.860 -6.345 0.000) 6.612 4.388 ( -2.623 -5.081 0.000) 5.718 5.052 ( -0.809 1.133 0.000) 1.392 5.104 ( -5.920 1.764 0.000) 6.177 5.210 ( 3.065 -1.495 0.000) 3.410 5.302 ( -5.925 -3.902 0.000) 7.095 5.835 ( -0.061 -3.767 0.000) 3.767 5.849 ( -1.570 -4.495 0.000) 4.761 5.952 ( 4.512 -2.245 0.000) 5.040 5.974 ( -0.548 2.505 0.000) 2.564 6.005 ( -3.443 0.641 0.000) 3.503 6.052 ( -5.281 0.071 0.000) 5.281 6.317 ( 0.028 1.342 0.000) 1.342 6.318 ( 0.027 5.995 0.000) 5.995 6.533 ( 4.256 0.938 0.000) 4.358 6.595 ( -2.339 2.374 0.000) 3.332 6.619 ( 4.224 -0.898 0.000) 4.319 6.699 ( -3.482 -2.092 0.000) 4.062 6.824 ( 1.109 6.390 0.000) 6.486 6.851 ( -1.697 5.239 0.000) 5.507 6.947 ( 0.823 -0.808 0.000) 1.153 6.950 ( 1.386 0.753 0.000) 1.578 7.085 ( 2.054 -1.852 0.000) 2.766 7.095 ( 1.037 -0.871 0.000) 1.354 7.321 ( 2.369 3.791 0.000) 4.470 7.350 ( -0.801 3.064 0.000) 3.167 7.451 ( 3.829 2.167 0.000) 4.400 7.549 ( -1.795 -0.408 0.000) 1.841 7.612 ( 1.045 6.443 0.000) 6.527 7.624 ( -6.151 10.370 0.000) 12.057 8.141 ( -0.045 -2.803 0.000) 2.803 8.190 ( -4.669 0.253 0.000) 4.675 8.684 ( 4.060 -1.514 0.000) 4.333 8.748 ( -2.389 -1.103 0.000) 2.631 9.496 ( 3.672 -4.675 0.000) 5.944 9.563 ( -3.031 -4.829 0.000) 5.701 9.585 ( 3.609 -4.150 0.000) 5.500 9.634 ( -1.641 -4.419 0.000) 4.714 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 25.393 0.000) 25.393 1.201 ( 0.000 26.669 0.000) 26.669 1.871 ( 0.000 16.176 0.000) 16.176 1.872 ( 0.000 14.487 0.000) 14.487 1.887 ( 0.000 6.980 0.000) 6.980 1.888 ( 0.000 8.281 0.000) 8.281 2.068 ( 0.000 39.800 0.000) 39.800 2.318 ( 0.000 5.593 0.000) 5.593 2.579 ( 0.000 4.408 0.000) 4.408 2.664 ( 0.000 1.699 0.000) 1.699 2.895 ( 0.000 6.485 0.000) 6.485 2.910 ( 0.000 -0.098 0.000) 0.098 2.970 ( 0.000 13.862 0.000) 13.862 3.048 ( 0.000 11.641 0.000) 11.641 3.061 ( 0.000 18.089 0.000) 18.089 3.315 ( 0.000 17.425 0.000) 17.425 3.359 ( 0.000 20.729 0.000) 20.729 3.425 ( 0.000 11.258 0.000) 11.258 3.494 ( 0.000 -1.069 0.000) 1.069 3.629 ( 0.000 -2.453 0.000) 2.453 3.906 ( 0.000 -4.103 0.000) 4.103 4.083 ( 0.000 -11.632 0.000) 11.632 4.363 ( 0.000 -11.717 0.000) 11.717 4.374 ( 0.000 -11.842 0.000) 11.842 5.246 ( 0.000 4.064 0.000) 4.064 5.270 ( 0.000 -5.483 0.000) 5.483 5.439 ( 0.000 -4.337 0.000) 4.337 5.631 ( 0.000 -7.036 0.000) 7.036 5.640 ( 0.000 -1.154 0.000) 1.154 5.664 ( 0.000 -4.154 0.000) 4.154 5.917 ( 0.000 -8.152 0.000) 8.152 6.136 ( 0.000 1.193 0.000) 1.193 6.258 ( 0.000 -1.997 0.000) 1.997 6.325 ( 0.000 1.509 0.000) 1.509 6.342 ( 0.000 -5.316 0.000) 5.316 6.344 ( 0.000 2.407 0.000) 2.407 6.361 ( 0.000 -5.852 0.000) 5.852 6.456 ( 0.000 9.631 0.000) 9.631 6.581 ( 0.000 6.809 0.000) 6.809 6.722 ( 0.000 4.522 0.000) 4.522 6.864 ( 0.000 -3.235 0.000) 3.235 6.973 ( 0.000 4.876 0.000) 4.876 6.987 ( 0.000 7.144 0.000) 7.144 7.021 ( 0.000 6.486 0.000) 6.486 7.054 ( 0.000 6.833 0.000) 6.833 7.189 ( 0.000 -0.573 0.000) 0.573 7.223 ( 0.000 6.339 0.000) 6.339 7.240 ( 0.000 2.196 0.000) 2.196 7.357 ( 0.000 1.927 0.000) 1.927 7.361 ( 0.000 3.003 0.000) 3.003 7.700 ( 0.000 4.034 0.000) 4.034 8.330 ( 0.000 0.620 0.000) 0.620 8.349 ( 0.000 -7.082 0.000) 7.082 8.361 ( 0.000 -5.644 0.000) 5.644 8.800 ( 0.000 1.312 0.000) 1.312 8.838 ( 0.000 1.543 0.000) 1.543 9.135 ( 0.000 -4.855 0.000) 4.855 9.307 ( 0.000 -2.474 0.000) 2.474 9.497 ( 0.000 -8.381 0.000) 8.381 9.515 ( 0.000 -7.491 0.000) 7.491 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 3.241 25.105 0.000) 25.313 1.227 ( 9.175 22.527 0.000) 24.323 1.903 ( 2.370 6.985 0.000) 7.377 1.909 ( 3.100 12.056 0.000) 12.448 1.944 ( 6.876 13.874 0.000) 15.484 1.959 ( 6.723 8.275 0.000) 10.662 2.232 ( 8.853 18.987 0.000) 20.949 2.302 ( 4.761 23.437 0.000) 23.916 2.611 ( 2.787 3.707 0.000) 4.638 2.634 ( -3.484 2.393 0.000) 4.227 2.847 ( -6.408 3.478 0.000) 7.290 2.860 ( -2.704 7.308 0.000) 7.792 2.908 ( -5.763 9.122 0.000) 10.790 3.025 ( -3.814 17.889 0.000) 18.291 3.047 ( -0.567 11.475 0.000) 11.489 3.233 ( -7.979 9.094 0.000) 12.099 3.350 ( 2.289 13.019 0.000) 13.219 3.458 ( 3.989 16.091 0.000) 16.578 3.575 ( -3.212 0.456 0.000) 3.244 3.658 ( 11.086 3.799 0.000) 11.719 3.909 ( -0.993 -2.180 0.000) 2.396 4.092 ( 0.918 -11.829 0.000) 11.865 4.322 ( -3.363 -10.165 0.000) 10.707 4.365 ( -1.785 -10.628 0.000) 10.777 5.219 ( -2.379 3.261 0.000) 4.037 5.256 ( -5.057 -7.053 0.000) 8.678 5.299 ( -4.828 -1.882 0.000) 5.182 5.503 ( -8.721 -0.158 0.000) 8.722 5.737 ( 2.971 -3.259 0.000) 4.410 5.775 ( 7.738 -4.562 0.000) 8.983 5.873 ( -3.518 -6.588 0.000) 7.468 6.117 ( -0.313 0.080 0.000) 0.323 6.221 ( -4.324 -3.147 0.000) 5.349 6.284 ( -5.683 3.073 0.000) 6.461 6.301 ( -5.364 -0.606 0.000) 5.398 6.359 ( 3.077 2.028 0.000) 3.685 6.417 ( 0.000 5.729 0.000) 5.729 6.450 ( 7.639 -5.577 0.000) 9.458 6.642 ( 3.110 8.586 0.000) 9.132 6.737 ( 3.220 1.375 0.000) 3.501 6.840 ( -2.177 -4.821 0.000) 5.290 6.907 ( -5.674 4.097 0.000) 6.999 6.984 ( -0.031 7.550 0.000) 7.550 6.996 ( -1.815 5.286 0.000) 5.589 7.112 ( 4.152 7.717 0.000) 8.763 7.158 ( -2.234 6.048 0.000) 6.447 7.236 ( 4.543 -2.456 0.000) 5.164 7.306 ( 2.435 2.002 0.000) 3.153 7.362 ( 2.501 2.658 0.000) 3.650 7.479 ( 8.460 3.791 0.000) 9.271 7.660 ( -3.654 3.606 0.000) 5.134 8.226 ( -11.911 -3.762 0.000) 12.491 8.231 ( -5.780 -2.286 0.000) 6.216 8.455 ( 5.356 -2.515 0.000) 5.917 8.646 ( -8.976 2.855 0.000) 9.419 8.856 ( -4.342 2.949 0.000) 5.249 9.177 ( 5.787 -5.638 0.000) 8.080 9.345 ( 2.815 -3.830 0.000) 4.753 9.489 ( -0.750 -8.345 0.000) 8.379 9.521 ( 0.423 -7.541 0.000) 7.553 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 15.811 16.592 0.000) 22.919 1.451 ( 13.146 16.954 0.000) 21.454 1.986 ( 4.041 11.396 0.000) 12.091 1.997 ( 7.636 5.882 0.000) 9.638 2.116 ( 9.849 12.525 0.000) 15.934 2.121 ( 8.905 4.678 0.000) 10.059 2.179 ( -4.284 5.614 0.000) 7.062 2.502 ( -11.192 5.140 0.000) 12.316 2.569 ( 5.673 14.160 0.000) 15.254 2.685 ( -8.739 7.097 0.000) 11.258 2.703 ( 8.244 10.712 0.000) 13.517 2.768 ( -8.467 3.233 0.000) 9.063 2.841 ( 3.948 13.546 0.000) 14.110 2.919 ( -6.527 15.976 0.000) 17.258 3.013 ( -3.153 9.764 0.000) 10.261 3.114 ( -2.350 8.168 0.000) 8.499 3.306 ( -6.562 2.167 0.000) 6.910 3.579 ( 8.239 15.336 0.000) 17.409 3.615 ( 6.607 9.825 0.000) 11.839 3.828 ( -7.760 2.775 0.000) 8.241 3.856 ( 8.559 3.483 0.000) 9.240 4.116 ( 1.509 -11.666 0.000) 11.763 4.235 ( -5.841 -4.843 0.000) 7.588 4.306 ( -3.925 -9.375 0.000) 10.164 5.119 ( -5.239 -2.031 0.000) 5.619 5.176 ( -1.625 1.658 0.000) 2.322 5.277 ( -0.895 -2.808 0.000) 2.947 5.333 ( -8.341 3.484 0.000) 9.039 5.773 ( 0.372 -4.310 0.000) 4.326 5.825 ( -0.300 -3.753 0.000) 3.765 5.828 ( -1.527 0.026 0.000) 1.527 6.095 ( -7.218 -2.658 0.000) 7.692 6.155 ( -6.731 3.012 0.000) 7.375 6.162 ( -4.385 2.409 0.000) 5.003 6.207 ( 4.998 -4.279 0.000) 6.579 6.415 ( 2.189 3.417 0.000) 4.058 6.458 ( 3.257 2.995 0.000) 4.424 6.592 ( 5.247 -2.784 0.000) 5.940 6.665 ( 0.066 7.208 0.000) 7.208 6.775 ( -4.890 0.008 0.000) 4.890 6.827 ( -0.698 -4.665 0.000) 4.717 6.860 ( 7.964 -0.356 0.000) 7.972 6.975 ( -0.026 4.824 0.000) 4.824 6.979 ( -0.763 6.893 0.000) 6.935 7.129 ( -1.043 6.216 0.000) 6.303 7.158 ( -0.233 7.352 0.000) 7.356 7.338 ( 5.157 -2.216 0.000) 5.613 7.354 ( 2.734 3.566 0.000) 4.494 7.419 ( 3.014 0.811 0.000) 3.121 7.593 ( -2.310 2.927 0.000) 3.729 7.639 ( 7.149 3.901 0.000) 8.144 7.959 ( -13.876 0.435 0.000) 13.883 8.128 ( -4.279 -1.706 0.000) 4.607 8.441 ( -11.580 5.376 0.000) 12.767 8.555 ( 4.935 -2.217 0.000) 5.411 8.782 ( -2.849 0.990 0.000) 3.016 9.287 ( 4.656 -7.132 0.000) 8.517 9.408 ( 3.634 -5.127 0.000) 6.284 9.467 ( -1.612 -8.272 0.000) 8.428 9.525 ( -0.197 -7.470 0.000) 7.473 ======================= Grid point 17 (12/56) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 12.612 11.852 0.000) 17.307 1.760 ( 19.234 9.162 0.000) 21.304 1.953 ( -6.660 9.169 0.000) 11.332 2.171 ( 4.908 7.876 0.000) 9.280 2.175 ( 5.179 4.040 0.000) 6.568 2.197 ( -15.794 7.684 0.000) 17.564 2.269 ( 4.552 9.360 0.000) 10.409 2.306 ( 6.678 4.078 0.000) 7.825 2.517 ( -6.092 5.316 0.000) 8.085 2.560 ( -5.766 7.390 0.000) 9.373 2.618 ( -2.773 5.390 0.000) 6.061 2.703 ( -6.112 10.834 0.000) 12.439 2.833 ( 1.594 2.815 0.000) 3.235 2.925 ( -5.682 4.833 0.000) 7.459 3.035 ( 7.268 12.373 0.000) 14.349 3.165 ( -7.137 5.650 0.000) 9.103 3.258 ( 17.020 18.656 0.000) 25.253 3.591 ( -14.951 12.341 0.000) 19.387 3.739 ( 6.355 9.782 0.000) 11.665 3.753 ( 4.254 7.559 0.000) 8.674 3.975 ( 4.601 4.742 0.000) 6.607 4.097 ( -7.839 2.095 0.000) 8.114 4.158 ( 3.058 -11.125 0.000) 11.537 4.228 ( -3.948 -10.006 0.000) 10.757 5.079 ( 1.069 0.835 0.000) 1.356 5.139 ( -3.676 0.770 0.000) 3.756 5.225 ( -1.048 4.229 0.000) 4.357 5.249 ( -1.920 0.107 0.000) 1.923 5.766 ( -0.043 -3.045 0.000) 3.045 5.785 ( -1.921 -0.909 0.000) 2.125 5.866 ( 3.779 -4.122 0.000) 5.592 5.961 ( -6.044 -3.882 0.000) 7.184 6.057 ( -2.779 2.771 0.000) 3.925 6.063 ( -3.379 2.668 0.000) 4.305 6.352 ( 6.742 -0.492 0.000) 6.760 6.430 ( -1.190 3.868 0.000) 4.047 6.530 ( 4.045 0.487 0.000) 4.074 6.605 ( -3.030 -2.001 0.000) 3.630 6.663 ( 0.177 4.012 0.000) 4.016 6.691 ( -3.054 1.943 0.000) 3.619 6.879 ( 4.449 -3.984 0.000) 5.972 6.946 ( -2.165 3.337 0.000) 3.978 6.999 ( 2.500 6.732 0.000) 7.181 7.002 ( 4.920 1.836 0.000) 5.251 7.105 ( -1.838 3.682 0.000) 4.115 7.105 ( -3.787 5.298 0.000) 6.512 7.408 ( 2.173 3.016 0.000) 3.717 7.411 ( 1.978 0.715 0.000) 2.104 7.482 ( 4.108 1.704 0.000) 4.447 7.566 ( -2.444 2.762 0.000) 3.688 7.722 ( 1.080 2.268 0.000) 2.512 7.752 ( -5.613 1.413 0.000) 5.788 8.105 ( 2.900 0.908 0.000) 3.039 8.233 ( -9.386 4.100 0.000) 10.242 8.646 ( 4.453 -1.970 0.000) 4.870 8.724 ( -3.483 -1.024 0.000) 3.630 9.363 ( 3.536 -7.588 0.000) 8.372 9.425 ( -2.738 -7.992 0.000) 8.448 9.472 ( 2.719 -6.472 0.000) 7.020 9.511 ( -1.321 -7.185 0.000) 7.306 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 0.000 21.892 0.000) 21.892 1.706 ( 0.000 21.473 0.000) 21.473 2.050 ( 0.000 8.487 0.000) 8.487 2.110 ( 0.000 12.435 0.000) 12.435 2.174 ( 0.000 14.207 0.000) 14.207 2.197 ( 0.000 16.101 0.000) 16.101 2.372 ( 0.000 5.599 0.000) 5.599 2.666 ( 0.000 4.108 0.000) 4.108 2.707 ( 0.000 2.414 0.000) 2.414 2.869 ( 0.000 13.155 0.000) 13.155 2.879 ( 0.000 -2.975 0.000) 2.975 3.060 ( 0.000 24.946 0.000) 24.946 3.087 ( 0.000 3.544 0.000) 3.544 3.170 ( 0.000 -5.870 0.000) 5.870 3.478 ( 0.000 22.219 0.000) 22.219 3.543 ( 0.000 -1.051 0.000) 1.051 3.610 ( 0.000 14.935 0.000) 14.935 3.672 ( 0.000 2.208 0.000) 2.208 3.715 ( 0.000 14.484 0.000) 14.484 3.803 ( 0.000 -5.749 0.000) 5.749 3.869 ( 0.000 0.889 0.000) 0.889 3.930 ( 0.000 27.782 0.000) 27.782 4.086 ( 0.000 -15.182 0.000) 15.182 4.098 ( 0.000 -12.293 0.000) 12.293 5.197 ( 0.000 -2.000 0.000) 2.000 5.349 ( 0.000 -4.200 0.000) 4.200 5.357 ( 0.000 6.296 0.000) 6.296 5.507 ( 0.000 -4.335 0.000) 4.335 5.607 ( 0.000 -1.092 0.000) 1.092 5.625 ( 0.000 -0.721 0.000) 0.721 5.774 ( 0.000 -4.624 0.000) 4.624 6.143 ( 0.000 -7.461 0.000) 7.461 6.184 ( 0.000 3.457 0.000) 3.457 6.252 ( 0.000 -4.273 0.000) 4.273 6.302 ( 0.000 -0.208 0.000) 0.208 6.339 ( 0.000 -0.186 0.000) 0.186 6.358 ( 0.000 -1.102 0.000) 1.102 6.624 ( 0.000 6.488 0.000) 6.488 6.668 ( 0.000 2.653 0.000) 2.653 6.762 ( 0.000 -6.234 0.000) 6.234 6.865 ( 0.000 7.453 0.000) 7.453 7.014 ( 0.000 -4.996 0.000) 4.996 7.046 ( 0.000 1.682 0.000) 1.682 7.073 ( 0.000 -0.887 0.000) 0.887 7.121 ( 0.000 5.581 0.000) 5.581 7.270 ( 0.000 2.391 0.000) 2.391 7.303 ( 0.000 3.741 0.000) 3.741 7.378 ( 0.000 6.034 0.000) 6.034 7.384 ( 0.000 0.977 0.000) 0.977 7.432 ( 0.000 4.636 0.000) 4.636 7.804 ( 0.000 6.288 0.000) 6.288 8.189 ( 0.000 -7.699 0.000) 7.699 8.268 ( 0.000 -2.749 0.000) 2.749 8.353 ( 0.000 1.452 0.000) 1.452 8.838 ( 0.000 2.211 0.000) 2.211 8.869 ( 0.000 1.307 0.000) 1.307 9.046 ( 0.000 -3.464 0.000) 3.464 9.239 ( 0.000 -4.089 0.000) 4.089 9.310 ( 0.000 -9.143 0.000) 9.143 9.347 ( 0.000 -8.341 0.000) 8.341 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.14 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 5.242 20.482 0.000) 21.142 1.689 ( -0.389 20.707 0.000) 20.711 2.058 ( 1.363 7.843 0.000) 7.960 2.139 ( 2.966 11.298 0.000) 11.681 2.208 ( 3.324 13.616 0.000) 14.016 2.252 ( 5.245 15.002 0.000) 15.892 2.354 ( -1.890 5.611 0.000) 5.921 2.685 ( 1.403 3.770 0.000) 4.022 2.685 ( -2.482 2.629 0.000) 3.615 2.826 ( -5.115 -2.976 0.000) 5.917 2.876 ( -0.075 7.126 0.000) 7.126 3.048 ( -4.569 4.659 0.000) 6.525 3.094 ( -1.551 7.089 0.000) 7.257 3.178 ( 6.198 18.186 0.000) 19.214 3.396 ( -8.544 14.038 0.000) 16.434 3.459 ( -5.216 2.213 0.000) 5.666 3.474 ( -7.756 9.401 0.000) 12.187 3.758 ( 4.014 11.920 0.000) 12.578 3.815 ( 8.155 2.963 0.000) 8.676 3.857 ( 3.207 -1.097 0.000) 3.390 3.870 ( 0.736 5.323 0.000) 5.374 3.945 ( 1.448 23.621 0.000) 23.666 4.082 ( 0.753 -13.422 0.000) 13.443 4.129 ( 1.648 -8.926 0.000) 9.076 5.146 ( -4.798 -3.500 0.000) 5.939 5.288 ( -1.504 0.737 0.000) 1.675 5.315 ( -3.677 5.608 0.000) 6.706 5.526 ( -4.782 2.431 0.000) 5.364 5.667 ( 11.092 -5.501 0.000) 12.381 5.682 ( 2.214 -2.317 0.000) 3.205 5.767 ( -0.471 -3.023 0.000) 3.060 6.082 ( -5.226 -4.999 0.000) 7.232 6.169 ( -1.889 1.174 0.000) 2.224 6.297 ( -1.094 -2.614 0.000) 2.834 6.301 ( -1.161 0.187 0.000) 1.176 6.343 ( 3.528 -1.981 0.000) 4.046 6.394 ( 5.197 -0.279 0.000) 5.204 6.547 ( -3.584 5.553 0.000) 6.609 6.715 ( -3.774 -6.722 0.000) 7.709 6.738 ( 4.571 2.024 0.000) 4.999 6.844 ( -1.718 6.981 0.000) 7.189 6.960 ( -6.955 0.699 0.000) 6.991 7.070 ( -0.578 1.801 0.000) 1.891 7.084 ( 4.806 -1.361 0.000) 4.995 7.133 ( 1.788 1.539 0.000) 2.360 7.285 ( 1.448 2.311 0.000) 2.727 7.287 ( -3.090 4.979 0.000) 5.860 7.359 ( 3.816 3.198 0.000) 4.979 7.410 ( 0.232 1.933 0.000) 1.947 7.538 ( 7.312 1.919 0.000) 7.559 7.762 ( -3.906 6.559 0.000) 7.634 8.118 ( -7.282 -5.835 0.000) 9.332 8.213 ( -3.636 0.868 0.000) 3.738 8.419 ( 4.752 -0.962 0.000) 4.849 8.705 ( -8.018 3.062 0.000) 8.583 8.897 ( -2.937 1.195 0.000) 3.171 9.076 ( 3.729 -3.894 0.000) 5.392 9.251 ( 1.211 -5.150 0.000) 5.290 9.303 ( -0.663 -9.063 0.000) 9.087 9.351 ( 0.356 -8.447 0.000) 8.455 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.29 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 7.196 16.072 0.000) 17.610 1.811 ( 7.940 16.892 0.000) 18.665 2.123 ( 5.628 6.125 0.000) 8.318 2.212 ( 3.598 9.910 0.000) 10.543 2.262 ( -1.009 8.103 0.000) 8.166 2.337 ( 3.946 9.661 0.000) 10.436 2.374 ( 6.272 11.486 0.000) 13.086 2.587 ( -8.885 3.580 0.000) 9.579 2.708 ( 1.014 4.727 0.000) 4.834 2.715 ( -4.369 -1.322 0.000) 4.565 2.816 ( -6.580 0.807 0.000) 6.629 2.907 ( -9.327 7.377 0.000) 11.892 3.025 ( -4.154 1.817 0.000) 4.534 3.177 ( -12.526 2.531 0.000) 12.779 3.320 ( -0.636 14.964 0.000) 14.977 3.402 ( -1.483 9.113 0.000) 9.233 3.424 ( 10.112 20.078 0.000) 22.480 3.832 ( 1.404 1.075 0.000) 1.768 3.878 ( 1.559 -3.084 0.000) 3.456 3.899 ( 2.869 9.569 0.000) 9.990 3.970 ( 4.229 12.371 0.000) 13.074 3.989 ( 4.906 13.875 0.000) 14.717 4.095 ( -0.831 -7.999 0.000) 8.042 4.148 ( 0.588 -2.396 0.000) 2.467 5.074 ( -1.681 -1.229 0.000) 2.082 5.242 ( -3.593 4.559 0.000) 5.805 5.289 ( 0.925 2.929 0.000) 3.072 5.432 ( -4.737 5.912 0.000) 7.575 5.707 ( 0.821 -1.838 0.000) 2.013 5.769 ( 0.878 -1.582 0.000) 1.809 5.832 ( 3.203 -0.553 0.000) 3.250 5.978 ( -4.681 -5.991 0.000) 7.603 6.147 ( 1.600 -1.647 0.000) 2.297 6.195 ( -6.551 0.652 0.000) 6.584 6.224 ( -5.696 2.364 0.000) 6.167 6.446 ( 4.011 -0.415 0.000) 4.032 6.533 ( 6.833 -2.836 0.000) 7.398 6.536 ( 1.789 4.124 0.000) 4.495 6.658 ( -0.244 -6.745 0.000) 6.750 6.800 ( -2.924 5.030 0.000) 5.818 6.831 ( -5.819 1.142 0.000) 5.930 6.851 ( 7.229 -0.041 0.000) 7.229 7.067 ( 1.195 3.569 0.000) 3.764 7.078 ( -3.601 3.034 0.000) 4.709 7.240 ( -2.708 3.132 0.000) 4.141 7.247 ( 6.976 -3.825 0.000) 7.955 7.309 ( 0.456 2.552 0.000) 2.592 7.421 ( 3.152 1.943 0.000) 3.703 7.434 ( 1.850 2.020 0.000) 2.739 7.662 ( 4.986 -1.066 0.000) 5.099 7.684 ( -3.153 6.337 0.000) 7.078 7.930 ( -11.126 -2.199 0.000) 11.342 8.160 ( -1.207 4.490 0.000) 4.649 8.513 ( 4.937 -1.654 0.000) 5.207 8.534 ( -9.813 3.965 0.000) 10.584 8.809 ( -5.076 1.320 0.000) 5.245 9.148 ( 3.208 -5.892 0.000) 6.709 9.284 ( -1.333 -8.836 0.000) 8.936 9.285 ( 2.118 -6.571 0.000) 6.904 9.355 ( -0.050 -8.501 0.000) 8.501 ======================= Grid point 24 (16/56) ======================= q-point: ( 0.43 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 12.686 8.842 0.000) 15.464 1.967 ( 7.617 12.362 0.000) 14.520 2.157 ( -4.786 9.766 0.000) 10.876 2.251 ( 2.521 3.375 0.000) 4.213 2.310 ( 3.590 6.331 0.000) 7.278 2.335 ( -9.863 4.859 0.000) 10.995 2.456 ( -0.114 8.171 0.000) 8.171 2.459 ( 4.856 8.840 0.000) 10.086 2.627 ( -5.530 5.285 0.000) 7.649 2.716 ( -9.572 8.941 0.000) 13.098 2.729 ( 5.981 3.876 0.000) 7.127 2.796 ( 4.567 1.187 0.000) 4.719 2.899 ( -8.126 3.083 0.000) 8.691 2.953 ( -9.845 -0.214 0.000) 9.847 3.327 ( 2.318 12.641 0.000) 12.852 3.373 ( -1.893 11.949 0.000) 12.098 3.651 ( 10.240 14.260 0.000) 17.556 3.791 ( -4.582 1.161 0.000) 4.727 3.928 ( 3.914 -4.604 0.000) 6.043 3.973 ( 2.972 11.700 0.000) 12.071 4.005 ( 0.475 13.696 0.000) 13.704 4.031 ( -4.980 -1.917 0.000) 5.336 4.095 ( 4.289 6.349 0.000) 7.663 4.147 ( -1.177 2.492 0.000) 2.756 5.090 ( 2.984 1.105 0.000) 3.182 5.167 ( -4.334 2.588 0.000) 5.048 5.315 ( 1.658 5.282 0.000) 5.536 5.356 ( -2.905 7.494 0.000) 8.038 5.734 ( 2.237 0.036 0.000) 2.237 5.795 ( -3.899 1.782 0.000) 4.287 5.806 ( 3.089 -1.676 0.000) 3.514 5.888 ( -4.998 -2.913 0.000) 5.785 6.098 ( -2.524 1.122 0.000) 2.762 6.111 ( -3.562 1.545 0.000) 3.883 6.285 ( 9.166 -4.729 0.000) 10.314 6.444 ( -5.681 -3.126 0.000) 6.484 6.569 ( 1.426 -0.124 0.000) 1.431 6.576 ( 1.451 3.419 0.000) 3.714 6.742 ( -2.360 2.933 0.000) 3.765 6.744 ( -2.800 1.920 0.000) 3.395 6.792 ( 9.899 -3.199 0.000) 10.404 6.964 ( -6.714 -0.623 0.000) 6.743 7.007 ( 6.912 -0.591 0.000) 6.937 7.112 ( 0.227 2.949 0.000) 2.958 7.178 ( -0.865 2.512 0.000) 2.657 7.255 ( -4.622 5.525 0.000) 7.203 7.378 ( 4.944 -3.414 0.000) 6.008 7.441 ( -1.389 -1.083 0.000) 1.761 7.521 ( 7.050 3.386 0.000) 7.821 7.649 ( -2.732 4.967 0.000) 5.668 7.712 ( 0.258 -1.367 0.000) 1.391 7.736 ( -6.470 -1.061 0.000) 6.556 8.193 ( 4.967 6.374 0.000) 8.080 8.340 ( -9.573 5.606 0.000) 11.094 8.610 ( 5.124 -1.358 0.000) 5.301 8.710 ( -5.148 -0.285 0.000) 5.156 9.204 ( 2.669 -7.314 0.000) 7.785 9.251 ( -2.123 -8.282 0.000) 8.550 9.323 ( 1.667 -7.661 0.000) 7.840 9.347 ( -0.827 -8.279 0.000) 8.320 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 0.000 16.239 0.000) 16.239 2.074 ( 0.000 13.681 0.000) 13.681 2.240 ( 0.000 10.111 0.000) 10.111 2.380 ( 0.000 12.997 0.000) 12.997 2.445 ( 0.000 10.753 0.000) 10.753 2.488 ( 0.000 5.777 0.000) 5.777 2.514 ( 0.000 13.799 0.000) 13.799 2.742 ( 0.000 -1.322 0.000) 1.322 2.748 ( 0.000 3.568 0.000) 3.568 2.806 ( 0.000 -1.575 0.000) 1.575 2.885 ( 0.000 -3.002 0.000) 3.002 3.020 ( 0.000 -6.624 0.000) 6.624 3.151 ( 0.000 2.753 0.000) 2.753 3.433 ( 0.000 -14.476 0.000) 14.476 3.502 ( 0.000 -2.009 0.000) 2.009 3.631 ( 0.000 -10.404 0.000) 10.404 3.661 ( 0.000 23.405 0.000) 23.405 3.722 ( 0.000 -12.593 0.000) 12.593 3.756 ( 0.000 -9.764 0.000) 9.764 3.908 ( 0.000 12.369 0.000) 12.369 3.955 ( 0.000 16.483 0.000) 16.483 4.121 ( 0.000 12.333 0.000) 12.333 4.215 ( 0.000 22.161 0.000) 22.161 4.463 ( 0.000 22.142 0.000) 22.142 5.168 ( 0.000 -1.117 0.000) 1.117 5.268 ( 0.000 -3.507 0.000) 3.507 5.473 ( 0.000 1.280 0.000) 1.280 5.478 ( 0.000 4.307 0.000) 4.307 5.597 ( 0.000 -1.586 0.000) 1.586 5.629 ( 0.000 3.478 0.000) 3.478 5.741 ( 0.000 0.788 0.000) 0.788 5.981 ( 0.000 -7.951 0.000) 7.951 6.187 ( 0.000 -2.041 0.000) 2.041 6.271 ( 0.000 4.435 0.000) 4.435 6.305 ( 0.000 0.459 0.000) 0.459 6.317 ( 0.000 -2.088 0.000) 2.088 6.321 ( 0.000 -1.478 0.000) 1.478 6.615 ( 0.000 -7.620 0.000) 7.620 6.714 ( 0.000 1.764 0.000) 1.764 6.715 ( 0.000 1.880 0.000) 1.880 6.930 ( 0.000 -2.120 0.000) 2.120 6.986 ( 0.000 3.900 0.000) 3.900 7.018 ( 0.000 -3.639 0.000) 3.639 7.037 ( 0.000 -2.246 0.000) 2.246 7.206 ( 0.000 2.180 0.000) 2.180 7.255 ( 0.000 -2.662 0.000) 2.662 7.385 ( 0.000 3.709 0.000) 3.709 7.410 ( 0.000 1.727 0.000) 1.727 7.438 ( 0.000 1.189 0.000) 1.189 7.538 ( 0.000 3.649 0.000) 3.649 7.938 ( 0.000 5.654 0.000) 5.654 8.056 ( 0.000 -4.503 0.000) 4.503 8.256 ( 0.000 1.462 0.000) 1.462 8.380 ( 0.000 0.898 0.000) 0.898 8.885 ( 0.000 2.175 0.000) 2.175 8.890 ( 0.000 0.810 0.000) 0.810 8.993 ( 0.000 -1.718 0.000) 1.718 9.135 ( 0.000 -7.296 0.000) 7.296 9.141 ( 0.000 -5.133 0.000) 5.133 9.183 ( 0.000 -7.144 0.000) 7.144 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -2.353 13.268 0.000) 13.475 2.054 ( 2.443 14.687 0.000) 14.889 2.234 ( -0.047 9.600 0.000) 9.600 2.382 ( 0.533 11.313 0.000) 11.325 2.470 ( -1.876 5.917 0.000) 6.207 2.475 ( 2.791 10.616 0.000) 10.977 2.539 ( 1.976 11.730 0.000) 11.895 2.718 ( -2.425 -2.737 0.000) 3.657 2.757 ( 0.803 2.869 0.000) 2.979 2.766 ( -3.789 0.900 0.000) 3.894 2.893 ( -0.569 -2.387 0.000) 2.454 3.020 ( 0.862 -3.769 0.000) 3.866 3.135 ( -2.401 3.931 0.000) 4.607 3.360 ( -6.153 -13.075 0.000) 14.451 3.387 ( -8.621 -3.305 0.000) 9.233 3.591 ( -5.954 -4.470 0.000) 7.445 3.715 ( 4.778 20.594 0.000) 21.142 3.718 ( 0.378 -6.574 0.000) 6.585 3.796 ( 5.128 -12.508 0.000) 13.518 3.946 ( 3.105 10.381 0.000) 10.835 4.028 ( 5.903 12.430 0.000) 13.760 4.178 ( 4.860 11.178 0.000) 12.189 4.209 ( -0.266 20.982 0.000) 20.984 4.449 ( -1.484 21.560 0.000) 21.611 5.108 ( -3.197 -0.264 0.000) 3.208 5.314 ( 2.601 0.868 0.000) 2.742 5.431 ( -3.578 5.084 0.000) 6.217 5.569 ( 8.951 -3.004 0.000) 9.441 5.605 ( -1.580 4.976 0.000) 5.221 5.639 ( 2.535 -1.671 0.000) 3.036 5.747 ( 0.415 0.613 0.000) 0.740 5.954 ( -2.606 -6.715 0.000) 7.203 6.225 ( 2.280 -3.176 0.000) 3.909 6.231 ( -3.812 3.812 0.000) 5.391 6.306 ( -0.513 0.365 0.000) 0.629 6.319 ( 1.595 -0.834 0.000) 1.800 6.372 ( 4.356 -1.983 0.000) 4.786 6.574 ( -3.251 -6.649 0.000) 7.401 6.638 ( -3.519 3.227 0.000) 4.775 6.771 ( 3.186 0.765 0.000) 3.276 6.942 ( -5.763 -1.920 0.000) 6.074 6.958 ( -2.661 3.754 0.000) 4.602 7.007 ( 6.313 -3.193 0.000) 7.075 7.064 ( 1.584 -2.429 0.000) 2.900 7.184 ( -2.418 1.053 0.000) 2.637 7.272 ( 1.597 -2.484 0.000) 2.953 7.354 ( -4.239 2.088 0.000) 4.726 7.416 ( 0.759 1.409 0.000) 1.601 7.455 ( 2.592 2.823 0.000) 3.833 7.573 ( 3.152 1.518 0.000) 3.498 7.905 ( -3.082 6.176 0.000) 6.902 8.017 ( -4.118 -3.221 0.000) 5.228 8.261 ( 0.370 3.350 0.000) 3.370 8.410 ( 2.996 -0.141 0.000) 2.999 8.770 ( -7.225 3.063 0.000) 7.847 8.914 ( -2.156 0.599 0.000) 2.237 9.014 ( 1.933 -2.302 0.000) 3.006 9.130 ( -0.516 -7.255 0.000) 7.273 9.135 ( -0.255 -5.861 0.000) 5.867 9.184 ( 0.090 -7.353 0.000) 7.353 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 0.977 10.155 0.000) 10.202 2.109 ( 3.058 10.091 0.000) 10.544 2.264 ( 3.339 8.339 0.000) 8.983 2.399 ( -0.834 6.302 0.000) 6.357 2.422 ( -1.043 8.479 0.000) 8.543 2.524 ( -5.560 1.059 0.000) 5.660 2.545 ( 4.243 8.909 0.000) 9.868 2.681 ( -3.785 3.015 0.000) 4.839 2.698 ( 1.717 4.285 0.000) 4.616 2.774 ( -0.068 0.977 0.000) 0.980 2.837 ( -3.084 2.497 0.000) 3.968 3.030 ( -2.579 -0.519 0.000) 2.631 3.048 ( -6.010 6.095 0.000) 8.560 3.180 ( -12.074 -0.222 0.000) 12.076 3.285 ( 1.107 -11.059 0.000) 11.114 3.559 ( 2.375 1.337 0.000) 2.725 3.657 ( -5.096 -10.310 0.000) 11.500 3.792 ( 1.460 13.061 0.000) 13.142 3.936 ( 7.513 -5.771 0.000) 9.473 4.006 ( 3.352 9.990 0.000) 10.537 4.146 ( 5.655 9.485 0.000) 11.043 4.222 ( 1.608 16.919 0.000) 16.995 4.266 ( 3.568 11.411 0.000) 11.956 4.406 ( -2.822 19.242 0.000) 19.447 5.086 ( 1.121 2.373 0.000) 2.624 5.353 ( -4.620 5.802 0.000) 7.416 5.366 ( 3.000 3.712 0.000) 4.773 5.567 ( -2.227 6.654 0.000) 7.017 5.691 ( 2.978 -0.183 0.000) 2.984 5.757 ( 0.861 0.393 0.000) 0.946 5.760 ( 8.960 -5.593 0.000) 10.562 5.894 ( -3.034 -2.781 0.000) 4.115 6.144 ( -4.099 1.477 0.000) 4.357 6.186 ( -4.975 -1.217 0.000) 5.122 6.254 ( -4.764 0.571 0.000) 4.798 6.413 ( 3.170 -2.688 0.000) 4.156 6.464 ( 5.109 -3.657 0.000) 6.283 6.545 ( 3.090 -3.870 0.000) 4.953 6.620 ( 1.772 3.947 0.000) 4.327 6.846 ( 3.090 0.556 0.000) 3.139 6.847 ( -3.291 0.534 0.000) 3.334 6.889 ( -2.712 2.606 0.000) 3.762 7.088 ( -4.404 -2.835 0.000) 5.237 7.100 ( 2.662 -0.955 0.000) 2.828 7.156 ( 5.327 -3.056 0.000) 6.142 7.257 ( -5.833 -0.323 0.000) 5.842 7.302 ( 0.938 -2.971 0.000) 3.115 7.405 ( -1.289 -1.814 0.000) 2.225 7.527 ( 4.247 4.793 0.000) 6.404 7.648 ( 4.256 0.442 0.000) 4.279 7.834 ( -3.919 6.842 0.000) 7.885 7.903 ( -7.245 0.054 0.000) 7.245 8.274 ( 1.327 5.672 0.000) 5.825 8.487 ( 4.757 -0.927 0.000) 4.846 8.616 ( -8.469 3.997 0.000) 9.365 8.830 ( -5.912 0.619 0.000) 5.945 9.045 ( 1.307 -4.035 0.000) 4.241 9.116 ( -0.930 -7.069 0.000) 7.130 9.143 ( 0.976 -6.830 0.000) 6.899 9.184 ( -0.142 -7.689 0.000) 7.690 ======================= Grid point 31 (20/56) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 6.401 4.359 0.000) 7.744 2.168 ( 2.108 5.474 0.000) 5.866 2.304 ( -3.021 1.109 0.000) 3.218 2.320 ( -4.657 4.824 0.000) 6.705 2.419 ( 0.702 5.159 0.000) 5.207 2.453 ( 1.037 7.114 0.000) 7.189 2.587 ( -1.377 3.611 0.000) 3.865 2.602 ( -3.429 5.343 0.000) 6.349 2.762 ( 4.021 7.677 0.000) 8.666 2.789 ( 6.114 2.923 0.000) 6.777 2.864 ( 3.649 4.432 0.000) 5.741 2.910 ( -8.608 8.719 0.000) 12.252 2.924 ( -6.431 0.464 0.000) 6.448 2.975 ( -7.618 2.605 0.000) 8.051 3.387 ( 7.382 -7.983 0.000) 10.873 3.531 ( -7.017 -5.980 0.000) 9.220 3.650 ( 5.473 0.629 0.000) 5.508 3.754 ( -4.521 6.576 0.000) 7.981 4.054 ( 3.967 0.249 0.000) 3.974 4.070 ( 2.157 7.022 0.000) 7.346 4.230 ( 2.779 9.043 0.000) 9.460 4.250 ( 0.615 11.807 0.000) 11.823 4.312 ( 1.562 13.632 0.000) 13.721 4.349 ( -2.635 16.062 0.000) 16.277 5.147 ( 4.803 4.463 0.000) 6.556 5.252 ( -5.658 5.461 0.000) 7.863 5.434 ( 3.960 5.521 0.000) 6.794 5.511 ( -3.681 6.823 0.000) 7.752 5.757 ( 3.577 1.126 0.000) 3.750 5.794 ( 3.082 0.926 0.000) 3.218 5.817 ( -2.252 -2.476 0.000) 3.347 5.859 ( -2.342 2.068 0.000) 3.124 6.105 ( -2.016 -0.314 0.000) 2.040 6.117 ( -1.236 -1.210 0.000) 1.730 6.195 ( 3.350 -3.127 0.000) 4.582 6.335 ( -7.652 -6.343 0.000) 9.939 6.587 ( 6.299 1.237 0.000) 6.420 6.660 ( 0.348 4.537 0.000) 4.550 6.698 ( 8.390 -3.293 0.000) 9.013 6.779 ( -4.128 0.933 0.000) 4.232 6.817 ( 1.003 2.727 0.000) 2.906 6.945 ( -8.828 -1.325 0.000) 8.927 6.980 ( 7.007 -1.323 0.000) 7.131 7.121 ( -6.691 -1.003 0.000) 6.766 7.188 ( 4.737 -2.069 0.000) 5.169 7.266 ( 2.473 -5.277 0.000) 5.828 7.289 ( -0.311 -3.528 0.000) 3.542 7.362 ( -3.364 -5.180 0.000) 6.177 7.626 ( 6.057 5.407 0.000) 8.119 7.718 ( 2.795 2.170 0.000) 3.538 7.755 ( -6.630 2.951 0.000) 7.257 7.769 ( -3.508 5.973 0.000) 6.927 8.329 ( 4.665 6.265 0.000) 7.811 8.454 ( -7.885 5.262 0.000) 9.479 8.588 ( 5.697 -0.863 0.000) 5.762 8.707 ( -6.438 -0.247 0.000) 6.443 9.070 ( 1.288 -5.463 0.000) 5.613 9.095 ( -1.222 -6.516 0.000) 6.629 9.163 ( 0.946 -7.474 0.000) 7.533 9.178 ( -0.553 -7.768 0.000) 7.788 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 0.000 9.548 0.000) 9.548 2.291 ( 0.000 8.094 0.000) 8.094 2.479 ( 0.000 12.076 0.000) 12.076 2.535 ( 0.000 -0.412 0.000) 0.412 2.619 ( 0.000 -6.729 0.000) 6.729 2.620 ( 0.000 9.240 0.000) 9.240 2.648 ( 0.000 6.330 0.000) 6.330 2.748 ( 0.000 4.479 0.000) 4.479 2.789 ( 0.000 -0.321 0.000) 0.321 2.806 ( 0.000 -3.333 0.000) 3.333 2.852 ( 0.000 5.937 0.000) 5.937 2.946 ( 0.000 0.313 0.000) 0.313 3.173 ( 0.000 -9.968 0.000) 9.968 3.196 ( 0.000 0.400 0.000) 0.400 3.367 ( 0.000 -11.504 0.000) 11.504 3.464 ( 0.000 -6.995 0.000) 6.995 3.477 ( 0.000 -3.830 0.000) 3.830 3.588 ( 0.000 -6.207 0.000) 6.207 4.007 ( 0.000 10.851 0.000) 10.851 4.100 ( 0.000 5.778 0.000) 5.778 4.270 ( 0.000 11.479 0.000) 11.479 4.338 ( 0.000 7.387 0.000) 7.387 4.651 ( 0.000 17.489 0.000) 17.489 4.809 ( 0.000 10.528 0.000) 10.528 5.153 ( 0.000 -0.103 0.000) 0.103 5.206 ( 0.000 -2.429 0.000) 2.429 5.531 ( 0.000 1.503 0.000) 1.503 5.547 ( 0.000 5.207 0.000) 5.207 5.574 ( 0.000 -0.757 0.000) 0.757 5.727 ( 0.000 4.593 0.000) 4.593 5.771 ( 0.000 1.469 0.000) 1.469 5.818 ( 0.000 -7.618 0.000) 7.618 6.164 ( 0.000 0.081 0.000) 0.081 6.275 ( 0.000 -3.018 0.000) 3.018 6.301 ( 0.000 0.874 0.000) 0.874 6.323 ( 0.000 1.309 0.000) 1.309 6.345 ( 0.000 2.146 0.000) 2.146 6.462 ( 0.000 -6.681 0.000) 6.681 6.715 ( 0.000 -0.523 0.000) 0.523 6.735 ( 0.000 0.200 0.000) 0.200 6.940 ( 0.000 2.282 0.000) 2.282 6.949 ( 0.000 -2.439 0.000) 2.439 6.976 ( 0.000 -3.054 0.000) 3.054 7.026 ( 0.000 -0.002 0.000) 0.002 7.200 ( 0.000 -1.983 0.000) 1.983 7.210 ( 0.000 -1.304 0.000) 1.304 7.427 ( 0.000 1.066 0.000) 1.066 7.449 ( 0.000 0.033 0.000) 0.033 7.474 ( 0.000 3.548 0.000) 3.548 7.570 ( 0.000 -0.313 0.000) 0.313 8.012 ( 0.000 -0.071 0.000) 0.071 8.018 ( 0.000 1.936 0.000) 1.936 8.308 ( 0.000 2.909 0.000) 2.909 8.385 ( 0.000 -0.485 0.000) 0.485 8.910 ( 0.000 1.294 0.000) 1.294 8.923 ( 0.000 1.443 0.000) 1.443 8.967 ( 0.000 -0.914 0.000) 0.914 9.021 ( 0.000 -3.403 0.000) 3.403 9.036 ( 0.000 -4.685 0.000) 4.685 9.059 ( 0.000 -4.631 0.000) 4.631 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.14 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( -3.173 8.229 0.000) 8.820 2.274 ( -1.604 7.730 0.000) 7.894 2.459 ( -1.702 9.622 0.000) 9.771 2.516 ( -2.012 -0.322 0.000) 2.038 2.583 ( -3.396 -4.312 0.000) 5.489 2.604 ( -1.263 7.774 0.000) 7.875 2.656 ( 0.890 5.701 0.000) 5.770 2.740 ( -0.982 2.201 0.000) 2.410 2.783 ( -0.123 -0.463 0.000) 0.479 2.823 ( 1.108 -3.369 0.000) 3.547 2.848 ( -0.214 7.411 0.000) 7.414 2.985 ( 3.747 0.529 0.000) 3.784 3.130 ( -3.756 -7.693 0.000) 8.561 3.214 ( 0.268 3.114 0.000) 3.126 3.284 ( -4.839 -7.977 0.000) 9.331 3.401 ( -4.788 -7.459 0.000) 8.864 3.588 ( 4.032 -6.252 0.000) 7.440 3.611 ( 6.084 -5.054 0.000) 7.909 4.018 ( 0.702 9.644 0.000) 9.670 4.111 ( 0.921 4.867 0.000) 4.953 4.295 ( 2.502 10.827 0.000) 11.112 4.380 ( 3.836 6.738 0.000) 7.754 4.632 ( -1.735 17.241 0.000) 17.328 4.791 ( -2.115 10.560 0.000) 10.769 5.133 ( -0.042 2.534 0.000) 2.535 5.286 ( 5.813 -3.447 0.000) 6.758 5.516 ( -1.313 3.135 0.000) 3.399 5.577 ( 3.425 3.461 0.000) 4.869 5.606 ( 2.695 -1.608 0.000) 3.138 5.717 ( -0.835 4.923 0.000) 4.994 5.772 ( 0.028 1.310 0.000) 1.310 5.812 ( -0.335 -6.793 0.000) 6.801 6.183 ( 1.327 -0.474 0.000) 1.409 6.299 ( -3.790 2.267 0.000) 4.416 6.304 ( 3.085 -3.206 0.000) 4.449 6.320 ( -1.773 0.943 0.000) 2.008 6.325 ( 2.103 0.329 0.000) 2.128 6.450 ( -0.665 -5.016 0.000) 5.060 6.688 ( -1.763 1.820 0.000) 2.534 6.758 ( 3.016 -1.618 0.000) 3.422 6.907 ( -3.236 -0.873 0.000) 3.352 6.978 ( 2.653 0.489 0.000) 2.697 6.989 ( 1.200 -4.075 0.000) 4.248 7.009 ( -1.841 1.037 0.000) 2.112 7.171 ( -2.642 -1.368 0.000) 2.975 7.215 ( 0.344 -2.688 0.000) 2.710 7.388 ( -4.535 1.324 0.000) 4.725 7.424 ( -2.126 -0.261 0.000) 2.142 7.518 ( 4.108 2.949 0.000) 5.057 7.590 ( 2.498 -0.044 0.000) 2.499 7.990 ( -2.084 0.808 0.000) 2.235 7.996 ( -2.322 1.921 0.000) 3.013 8.332 ( 2.103 3.133 0.000) 3.774 8.404 ( 2.165 -0.530 0.000) 2.229 8.833 ( -5.750 3.089 0.000) 6.528 8.925 ( -2.364 0.342 0.000) 2.388 8.975 ( 0.537 -1.448 0.000) 1.544 9.016 ( -0.533 -3.466 0.000) 3.507 9.017 ( -1.105 -5.112 0.000) 5.230 9.055 ( -0.337 -4.841 0.000) 4.853 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.29 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -3.248 6.794 0.000) 7.530 2.234 ( -1.970 3.814 0.000) 4.292 2.393 ( -5.890 -1.272 0.000) 6.026 2.449 ( -5.065 -1.878 0.000) 5.402 2.535 ( -0.185 5.761 0.000) 5.764 2.588 ( -0.112 6.440 0.000) 6.441 2.666 ( -0.479 2.680 0.000) 2.723 2.710 ( -1.939 0.500 0.000) 2.002 2.797 ( 2.465 1.355 0.000) 2.813 2.852 ( 1.805 0.062 0.000) 1.806 2.852 ( 1.006 6.112 0.000) 6.194 3.031 ( -1.768 1.198 0.000) 2.135 3.104 ( 4.059 -4.265 0.000) 5.888 3.147 ( -5.306 2.429 0.000) 5.835 3.189 ( -6.748 0.763 0.000) 6.791 3.346 ( -1.419 -11.409 0.000) 11.497 3.635 ( 4.343 1.110 0.000) 4.483 3.804 ( 10.771 -6.431 0.000) 12.545 4.006 ( -2.650 7.817 0.000) 8.253 4.127 ( 0.463 2.344 0.000) 2.390 4.359 ( 3.820 9.561 0.000) 10.296 4.462 ( 4.158 6.064 0.000) 7.352 4.588 ( -2.901 15.214 0.000) 15.488 4.721 ( -4.967 9.988 0.000) 11.155 5.169 ( 3.760 5.450 0.000) 6.622 5.398 ( 5.586 -1.880 0.000) 5.894 5.472 ( -3.415 5.503 0.000) 6.477 5.648 ( 0.035 -1.507 0.000) 1.508 5.679 ( 6.295 -0.608 0.000) 6.324 5.716 ( 2.020 4.486 0.000) 4.920 5.780 ( 1.322 1.299 0.000) 1.854 5.822 ( 2.003 -4.225 0.000) 4.676 6.166 ( -3.469 -0.052 0.000) 3.470 6.191 ( -6.644 2.456 0.000) 7.084 6.252 ( -5.231 -0.604 0.000) 5.266 6.316 ( -3.293 -5.845 0.000) 6.708 6.429 ( 8.641 0.136 0.000) 8.642 6.487 ( 5.597 -2.092 0.000) 5.975 6.700 ( 3.161 3.806 0.000) 4.947 6.840 ( 4.664 -1.580 0.000) 4.924 6.866 ( -0.397 1.675 0.000) 1.721 6.935 ( -4.894 1.903 0.000) 5.251 7.011 ( -1.462 -3.028 0.000) 3.362 7.028 ( 2.947 -5.096 0.000) 5.887 7.117 ( -1.455 -0.942 0.000) 1.733 7.219 ( -0.292 -4.451 0.000) 4.461 7.267 ( -7.502 1.400 0.000) 7.632 7.359 ( -4.644 -2.459 0.000) 5.255 7.614 ( 5.527 3.422 0.000) 6.501 7.669 ( 5.208 0.843 0.000) 5.276 7.926 ( -4.412 2.142 0.000) 4.904 7.941 ( -3.228 2.783 0.000) 4.262 8.377 ( 2.617 4.056 0.000) 4.827 8.469 ( 4.376 -0.936 0.000) 4.475 8.701 ( -7.488 4.210 0.000) 8.590 8.830 ( -6.687 -0.757 0.000) 6.730 8.979 ( 0.003 -2.332 0.000) 2.332 9.003 ( -0.750 -3.538 0.000) 3.616 9.015 ( 0.488 -5.038 0.000) 5.062 9.047 ( -0.521 -5.261 0.000) 5.287 ======================= Grid point 38 (24/56) ======================= q-point: ( 0.43 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( 0.886 2.765 0.000) 2.903 2.207 ( -1.943 0.180 0.000) 1.951 2.286 ( -2.248 -2.500 0.000) 3.362 2.337 ( -5.548 -2.848 0.000) 6.236 2.560 ( 1.954 6.783 0.000) 7.058 2.589 ( -0.552 5.467 0.000) 5.495 2.649 ( -0.175 2.198 0.000) 2.205 2.671 ( -1.894 1.560 0.000) 2.453 2.874 ( 1.328 5.097 0.000) 5.267 2.886 ( 2.988 1.406 0.000) 3.303 2.889 ( 4.131 1.755 0.000) 4.489 3.006 ( 0.639 5.427 0.000) 5.464 3.028 ( -7.525 2.012 0.000) 7.789 3.063 ( -4.816 5.082 0.000) 7.001 3.204 ( 5.277 -6.958 0.000) 8.733 3.295 ( -3.924 -10.516 0.000) 11.225 3.762 ( 7.969 5.676 0.000) 9.784 3.911 ( -6.791 7.126 0.000) 9.843 3.997 ( 8.456 -4.785 0.000) 9.716 4.109 ( -2.995 -1.521 0.000) 3.359 4.436 ( 4.130 9.427 0.000) 10.292 4.518 ( -4.219 11.594 0.000) 12.338 4.537 ( 3.762 6.777 0.000) 7.751 4.619 ( -4.990 8.582 0.000) 9.927 5.268 ( 6.033 6.896 0.000) 9.163 5.384 ( -5.567 6.898 0.000) 8.864 5.504 ( 5.373 -0.248 0.000) 5.379 5.599 ( -4.213 0.153 0.000) 4.216 5.770 ( 2.639 -0.111 0.000) 2.641 5.774 ( 2.298 2.241 0.000) 3.210 5.837 ( 4.186 1.885 0.000) 4.591 5.885 ( 1.723 -0.886 0.000) 1.938 6.089 ( -1.854 -0.229 0.000) 1.868 6.094 ( -2.274 -0.377 0.000) 2.305 6.151 ( -3.670 -1.866 0.000) 4.117 6.205 ( -6.946 -5.780 0.000) 9.037 6.610 ( 9.325 0.916 0.000) 9.370 6.648 ( 9.757 -1.447 0.000) 9.864 6.756 ( -1.259 4.273 0.000) 4.454 6.794 ( -6.545 0.700 0.000) 6.583 6.878 ( 0.898 3.369 0.000) 3.487 6.914 ( -4.184 -0.933 0.000) 4.287 6.966 ( 4.974 -0.485 0.000) 4.997 7.079 ( -1.938 -4.632 0.000) 5.021 7.134 ( -1.921 -0.299 0.000) 1.945 7.145 ( 3.087 -4.861 0.000) 5.758 7.194 ( -1.834 -5.090 0.000) 5.411 7.255 ( -5.714 -4.796 0.000) 7.460 7.725 ( 5.778 3.997 0.000) 7.026 7.773 ( 5.259 2.079 0.000) 5.655 7.831 ( -5.214 3.688 0.000) 6.386 7.867 ( -4.401 2.956 0.000) 5.301 8.445 ( 4.615 4.789 0.000) 6.651 8.558 ( -6.956 4.744 0.000) 8.419 8.568 ( 5.771 -1.319 0.000) 5.920 8.693 ( -7.066 -1.279 0.000) 7.181 8.981 ( 0.245 -2.964 0.000) 2.974 8.989 ( -0.599 -3.401 0.000) 3.453 9.026 ( 0.565 -5.362 0.000) 5.392 9.036 ( -0.554 -5.495 0.000) 5.523 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 0.000 -6.857 0.000) 6.857 2.444 ( 0.000 6.857 0.000) 6.857 2.464 ( 0.000 -7.844 0.000) 7.844 2.464 ( 0.000 7.844 0.000) 7.844 2.694 ( 0.000 -7.665 0.000) 7.665 2.694 ( 0.000 7.665 0.000) 7.665 2.720 ( 0.000 -0.539 0.000) 0.539 2.720 ( 0.000 0.539 0.000) 0.539 2.775 ( 0.000 -0.532 0.000) 0.532 2.775 ( 0.000 0.532 0.000) 0.532 3.014 ( 0.000 -5.588 0.000) 5.588 3.014 ( 0.000 5.588 0.000) 5.588 3.049 ( 0.000 -10.896 0.000) 10.896 3.049 ( 0.000 10.896 0.000) 10.896 3.320 ( 0.000 -4.040 0.000) 4.040 3.320 ( 0.000 4.040 0.000) 4.040 3.493 ( 0.000 -2.781 0.000) 2.781 3.493 ( 0.000 2.781 0.000) 2.781 4.139 ( 0.000 -2.121 0.000) 2.121 4.139 ( 0.000 2.121 0.000) 2.121 4.405 ( 0.000 -1.369 0.000) 1.369 4.405 ( 0.000 1.369 0.000) 1.369 4.880 ( 0.000 -3.920 0.000) 3.920 4.880 ( 0.000 3.920 0.000) 3.920 5.167 ( 0.000 -1.375 0.000) 1.375 5.167 ( 0.000 1.375 0.000) 1.375 5.556 ( 0.000 -1.024 0.000) 1.024 5.556 ( 0.000 1.024 0.000) 1.024 5.670 ( 0.000 -6.519 0.000) 6.519 5.670 ( 0.000 6.519 0.000) 6.519 5.783 ( 0.000 -0.731 0.000) 0.731 5.783 ( 0.000 0.731 0.000) 0.731 6.202 ( 0.000 -3.363 0.000) 3.363 6.202 ( 0.000 3.363 0.000) 3.363 6.351 ( 0.000 -3.874 0.000) 3.874 6.351 ( 0.000 3.874 0.000) 3.874 6.352 ( 0.000 -1.092 0.000) 1.092 6.352 ( 0.000 1.092 0.000) 1.092 6.724 ( 0.000 -1.013 0.000) 1.013 6.724 ( 0.000 1.013 0.000) 1.013 6.932 ( 0.000 -0.828 0.000) 0.828 6.932 ( 0.000 0.828 0.000) 0.828 6.995 ( 0.000 -2.550 0.000) 2.550 6.995 ( 0.000 2.550 0.000) 2.550 7.184 ( 0.000 -0.497 0.000) 0.497 7.184 ( 0.000 0.497 0.000) 0.497 7.443 ( 0.000 -0.508 0.000) 0.508 7.443 ( 0.000 0.509 0.000) 0.509 7.538 ( 0.000 -2.469 0.000) 2.469 7.538 ( 0.000 2.469 0.000) 2.469 8.026 ( 0.000 -0.728 0.000) 0.728 8.026 ( 0.000 0.728 0.000) 0.728 8.360 ( 0.000 -1.901 0.000) 1.901 8.360 ( 0.000 1.901 0.000) 1.901 8.941 ( 0.000 -0.364 0.000) 0.364 8.941 ( 0.000 0.364 0.000) 0.364 8.961 ( 0.000 -1.693 0.000) 1.693 8.961 ( 0.000 1.693 0.000) 1.693 8.998 ( 0.000 -1.074 0.000) 1.074 8.998 ( 0.000 1.074 0.000) 1.074 ======================= Grid point 44 (26/56) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -2.797 -7.350 0.000) 7.864 2.419 ( -2.797 7.350 0.000) 7.864 2.419 ( -4.436 -6.587 0.000) 7.942 2.419 ( -4.436 6.587 0.000) 7.942 2.683 ( -0.928 -6.675 0.000) 6.739 2.683 ( -0.928 6.675 0.000) 6.739 2.706 ( -1.551 -1.285 0.000) 2.014 2.706 ( -1.551 1.285 0.000) 2.014 2.778 ( 0.843 -1.065 0.000) 1.359 2.778 ( 0.843 1.065 0.000) 1.359 3.027 ( 1.370 -3.139 0.000) 3.425 3.027 ( 1.370 3.139 0.000) 3.425 3.048 ( -0.182 -11.003 0.000) 11.004 3.048 ( -0.182 11.003 0.000) 11.004 3.303 ( -2.332 -3.920 0.000) 4.561 3.303 ( -2.332 3.920 0.000) 4.561 3.538 ( 5.167 -1.375 0.000) 5.347 3.538 ( 5.167 1.375 0.000) 5.347 4.140 ( -0.190 -2.182 0.000) 2.190 4.140 ( -0.190 2.182 0.000) 2.190 4.432 ( 2.634 -2.030 0.000) 3.325 4.432 ( 2.634 2.030 0.000) 3.325 4.862 ( -2.162 -4.057 0.000) 4.597 4.862 ( -2.162 4.057 0.000) 4.597 5.203 ( 3.643 -3.974 0.000) 5.391 5.203 ( 3.643 3.974 0.000) 5.391 5.568 ( 1.020 -2.052 0.000) 2.292 5.568 ( 1.020 2.052 0.000) 2.292 5.679 ( 1.202 -5.860 0.000) 5.982 5.679 ( 1.202 5.860 0.000) 5.982 5.781 ( -0.245 -0.997 0.000) 1.027 5.781 ( -0.245 0.997 0.000) 1.027 6.218 ( 1.255 -3.688 0.000) 3.895 6.218 ( 1.255 3.688 0.000) 3.895 6.327 ( -2.983 -0.557 0.000) 3.034 6.327 ( -2.983 0.557 0.000) 3.034 6.367 ( 1.779 -3.038 0.000) 3.521 6.367 ( 1.779 3.038 0.000) 3.521 6.723 ( 0.849 -1.678 0.000) 1.881 6.723 ( 0.849 1.678 0.000) 1.881 6.920 ( -0.716 -2.148 0.000) 2.265 6.920 ( -0.716 2.148 0.000) 2.265 7.003 ( 0.092 -1.329 0.000) 1.332 7.003 ( 0.092 1.329 0.000) 1.332 7.169 ( -1.493 -1.381 0.000) 2.034 7.169 ( -1.493 1.381 0.000) 2.034 7.411 ( -3.618 -0.903 0.000) 3.729 7.411 ( -3.618 0.903 0.000) 3.729 7.570 ( 3.502 -1.851 0.000) 3.961 7.570 ( 3.502 1.851 0.000) 3.961 8.008 ( -1.770 -0.626 0.000) 1.877 8.008 ( -1.770 0.626 0.000) 1.877 8.383 ( 2.228 -1.660 0.000) 2.778 8.383 ( 2.228 1.660 0.000) 2.778 8.900 ( -4.355 -3.226 0.000) 5.419 8.900 ( -4.355 3.226 0.000) 5.419 8.957 ( -0.122 -0.268 0.000) 0.294 8.957 ( -0.122 0.268 0.000) 0.294 8.991 ( -0.595 -1.109 0.000) 1.259 8.991 ( -0.595 1.109 0.000) 1.259 ======================= Grid point 46 (27/56) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -5.796 -4.162 0.000) 7.135 2.312 ( -5.796 4.162 0.000) 7.135 2.335 ( -5.413 -7.384 0.000) 9.155 2.335 ( -5.413 7.384 0.000) 9.155 2.668 ( -0.499 -4.721 0.000) 4.748 2.668 ( -0.499 4.721 0.000) 4.748 2.674 ( -1.233 -1.793 0.000) 2.176 2.674 ( -1.233 1.793 0.000) 2.176 2.819 ( 3.346 -1.081 0.000) 3.516 2.819 ( 3.346 1.081 0.000) 3.516 3.036 ( -1.271 -9.609 0.000) 9.693 3.036 ( -1.271 9.609 0.000) 9.693 3.063 ( 2.101 -1.304 0.000) 2.473 3.063 ( 2.101 1.304 0.000) 2.473 3.231 ( -4.544 -2.379 0.000) 5.128 3.231 ( -4.544 2.379 0.000) 5.128 3.687 ( 9.631 -4.291 0.000) 10.544 3.687 ( 9.631 4.291 0.000) 10.544 4.119 ( -2.339 -3.013 0.000) 3.815 4.119 ( -2.339 3.013 0.000) 3.815 4.496 ( 3.689 -2.850 0.000) 4.662 4.496 ( 3.689 2.850 0.000) 4.662 4.791 ( -5.114 -3.513 0.000) 6.204 4.791 ( -5.114 3.513 0.000) 6.204 5.298 ( 5.797 -6.411 0.000) 8.643 5.298 ( 5.797 6.411 0.000) 8.643 5.578 ( -0.772 -4.510 0.000) 4.576 5.578 ( -0.772 4.510 0.000) 4.576 5.730 ( 4.192 -4.233 0.000) 5.957 5.730 ( 4.192 4.233 0.000) 5.957 5.786 ( 1.360 -1.336 0.000) 1.906 5.786 ( 1.360 1.336 0.000) 1.906 6.206 ( -3.407 -4.033 0.000) 5.279 6.206 ( -3.407 4.033 0.000) 5.279 6.232 ( -6.419 -1.407 0.000) 6.571 6.232 ( -6.419 1.407 0.000) 6.571 6.450 ( 7.304 -1.524 0.000) 7.461 6.450 ( 7.304 1.524 0.000) 7.461 6.780 ( 4.745 -3.732 0.000) 6.037 6.780 ( 4.745 3.732 0.000) 6.037 6.926 ( 1.615 -4.120 0.000) 4.425 6.926 ( 1.615 4.120 0.000) 4.425 6.969 ( -3.890 -1.517 0.000) 4.175 6.969 ( -3.890 1.517 0.000) 4.175 7.137 ( -1.583 -2.904 0.000) 3.308 7.137 ( -1.583 2.904 0.000) 3.308 7.308 ( -6.742 -2.364 0.000) 7.145 7.308 ( -6.742 2.364 0.000) 7.145 7.665 ( 5.904 -1.382 0.000) 6.064 7.665 ( 5.904 1.382 0.000) 6.064 7.960 ( -3.172 -0.736 0.000) 3.256 7.960 ( -3.172 0.736 0.000) 3.256 8.440 ( 3.654 -2.074 0.000) 4.202 8.440 ( 3.654 2.074 0.000) 4.202 8.786 ( -7.077 -3.531 0.000) 7.909 8.786 ( -7.077 3.531 0.000) 7.909 8.956 ( -0.022 -0.488 0.000) 0.489 8.956 ( -0.022 0.488 0.000) 0.489 8.977 ( -0.783 -1.178 0.000) 1.414 8.977 ( -0.783 1.178 0.000) 1.414 ======================= Grid point 48 (28/56) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -2.152 -2.242 0.000) 3.108 2.229 ( -2.152 2.242 0.000) 3.108 2.242 ( -3.358 -5.024 0.000) 6.043 2.242 ( -3.358 5.024 0.000) 6.043 2.662 ( -0.196 -1.329 0.000) 1.344 2.662 ( -0.196 1.329 0.000) 1.344 2.662 ( -0.167 -2.714 0.000) 2.720 2.662 ( -0.167 2.714 0.000) 2.720 2.901 ( 4.825 -1.014 0.000) 4.931 2.901 ( 4.825 1.014 0.000) 4.931 2.989 ( -3.779 -5.252 0.000) 6.470 2.989 ( -3.779 5.252 0.000) 6.470 3.103 ( 2.071 -3.949 0.000) 4.459 3.103 ( 2.071 3.949 0.000) 4.459 3.151 ( -3.261 -4.060 0.000) 5.207 3.151 ( -3.261 4.060 0.000) 5.207 3.881 ( 9.658 -5.870 0.000) 11.302 3.881 ( 9.658 5.870 0.000) 11.302 4.038 ( -6.193 -4.956 0.000) 7.932 4.038 ( -6.193 4.956 0.000) 7.932 4.574 ( 4.621 -3.012 0.000) 5.516 4.574 ( 4.621 3.012 0.000) 5.516 4.678 ( -5.983 -2.917 0.000) 6.656 4.678 ( -5.983 2.917 0.000) 6.656 5.416 ( 6.147 -6.756 0.000) 9.134 5.416 ( 6.147 6.756 0.000) 9.134 5.524 ( -4.594 -6.041 0.000) 7.589 5.524 ( -4.594 6.041 0.000) 7.589 5.825 ( 4.444 -3.980 0.000) 5.966 5.825 ( 4.444 3.980 0.000) 5.966 5.837 ( 2.912 -2.182 0.000) 3.639 5.837 ( 2.912 2.182 0.000) 3.639 6.111 ( -4.748 -1.809 0.000) 5.081 6.111 ( -4.748 1.809 0.000) 5.081 6.112 ( -4.582 -2.656 0.000) 5.296 6.112 ( -4.582 2.656 0.000) 5.296 6.627 ( 10.144 -0.830 0.000) 10.178 6.627 ( 10.144 0.830 0.000) 10.178 6.805 ( -6.612 -0.272 0.000) 6.618 6.805 ( -6.612 0.272 0.000) 6.618 6.933 ( 3.874 -2.482 0.000) 4.601 6.933 ( 3.874 2.482 0.000) 4.601 6.967 ( 1.530 -5.155 0.000) 5.377 6.967 ( 1.530 5.155 0.000) 5.377 7.112 ( -0.496 -1.951 0.000) 2.013 7.112 ( -0.496 1.951 0.000) 2.013 7.170 ( -6.559 -3.158 0.000) 7.280 7.170 ( -6.559 3.158 0.000) 7.280 7.782 ( 5.930 -1.271 0.000) 6.065 7.782 ( 5.930 1.271 0.000) 6.065 7.885 ( -4.605 -1.118 0.000) 4.739 7.885 ( -4.605 1.118 0.000) 4.739 8.525 ( 5.255 -2.920 0.000) 6.012 8.525 ( 5.255 2.920 0.000) 6.012 8.645 ( -7.017 -3.390 0.000) 7.793 8.645 ( -7.017 3.390 0.000) 7.793 8.957 ( 0.182 -0.982 0.000) 0.999 8.957 ( 0.182 0.982 0.000) 0.999 8.964 ( -0.544 -1.179 0.000) 1.298 8.964 ( -0.544 1.179 0.000) 1.298 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 0.000 26.620) 26.620 0.608 ( 0.000 0.000 27.281) 27.281 1.003 ( 0.000 0.000 39.472) 39.472 1.137 ( 0.000 0.000 -23.850) 23.850 1.185 ( 0.000 0.000 -17.426) 17.426 1.944 ( 0.000 0.000 -36.792) 36.792 2.027 ( 0.000 0.000 14.535) 14.535 2.052 ( 0.000 0.000 15.392) 15.392 2.321 ( 0.000 0.000 -9.033) 9.033 2.330 ( 0.000 0.000 -14.973) 14.973 2.480 ( 0.000 0.000 1.025) 1.025 2.505 ( 0.000 0.000 -1.087) 1.087 2.601 ( 0.000 0.000 10.591) 10.591 2.804 ( 0.000 0.000 -1.250) 1.250 2.906 ( 0.000 0.000 0.365) 0.365 2.912 ( 0.000 0.000 -0.089) 0.089 3.020 ( 0.000 0.000 0.344) 0.344 3.164 ( 0.000 0.000 -7.688) 7.688 3.786 ( 0.000 0.000 16.211) 16.211 3.966 ( 0.000 0.000 14.800) 14.800 4.064 ( 0.000 0.000 -7.825) 7.825 4.239 ( 0.000 0.000 -9.429) 9.429 4.633 ( 0.000 0.000 0.444) 0.444 4.661 ( 0.000 0.000 -2.022) 2.022 5.496 ( 0.000 0.000 4.102) 4.102 5.567 ( 0.000 0.000 0.405) 0.405 5.573 ( 0.000 0.000 -0.157) 0.157 5.624 ( 0.000 0.000 -7.224) 7.224 5.844 ( 0.000 0.000 0.917) 0.917 5.869 ( 0.000 0.000 -1.063) 1.063 5.947 ( 0.000 0.000 1.405) 1.405 5.981 ( 0.000 0.000 -1.521) 1.521 6.057 ( 0.000 0.000 2.700) 2.700 6.133 ( 0.000 0.000 -4.158) 4.158 6.207 ( 0.000 0.000 4.735) 4.735 6.303 ( 0.000 0.000 -3.504) 3.504 6.397 ( 0.000 0.000 6.292) 6.292 6.498 ( 0.000 0.000 7.308) 7.308 6.543 ( 0.000 0.000 -6.926) 6.926 6.644 ( 0.000 0.000 -5.140) 5.140 6.760 ( 0.000 0.000 7.742) 7.742 6.782 ( 0.000 0.000 2.659) 2.659 6.803 ( 0.000 0.000 0.190) 0.190 6.944 ( 0.000 0.000 1.051) 1.051 6.968 ( 0.000 0.000 -10.003) 10.003 6.978 ( 0.000 0.000 -1.682) 1.682 7.208 ( 0.000 0.000 1.057) 1.057 7.241 ( 0.000 0.000 -2.067) 2.067 7.290 ( 0.000 0.000 0.984) 0.984 7.312 ( 0.000 0.000 -0.941) 0.941 7.746 ( 0.000 0.000 13.118) 13.118 8.046 ( 0.000 0.000 -13.472) 13.472 8.536 ( 0.000 0.000 1.167) 1.167 8.553 ( 0.000 0.000 0.967) 0.967 8.735 ( 0.000 0.000 -0.237) 0.237 8.774 ( 0.000 0.000 -2.215) 2.215 9.079 ( 0.000 0.000 8.412) 8.412 9.225 ( 0.000 0.000 -4.569) 4.569 9.694 ( 0.000 0.000 0.012) 0.012 9.698 ( 0.000 0.000 -0.296) 0.296 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 13.982 0.000 19.326) 23.853 0.813 ( 19.715 0.000 18.690) 27.166 1.189 ( 5.940 0.000 -21.246) 22.061 1.257 ( 11.552 0.000 -20.856) 23.842 1.402 ( 28.936 0.000 32.411) 43.449 2.033 ( 1.403 0.000 13.523) 13.596 2.104 ( 5.152 0.000 14.368) 15.264 2.140 ( 16.337 0.000 -27.474) 31.964 2.294 ( -3.153 0.000 -13.493) 13.857 2.356 ( 3.274 0.000 -8.406) 9.021 2.440 ( -4.075 0.000 1.274) 4.270 2.473 ( -3.355 0.000 -1.487) 3.670 2.534 ( -4.053 0.000 4.368) 5.959 2.694 ( -9.789 0.000 -5.443) 11.201 2.869 ( -3.753 0.000 0.745) 3.826 2.883 ( -2.864 0.000 -0.409) 2.893 3.075 ( 5.232 0.000 5.838) 7.840 3.263 ( 4.952 0.000 -9.062) 10.327 3.740 ( -3.366 0.000 13.552) 13.964 3.877 ( -5.333 0.000 4.528) 6.996 4.050 ( -2.246 0.000 7.715) 8.035 4.267 ( 1.666 0.000 -8.763) 8.920 4.569 ( -6.051 0.000 1.325) 6.194 4.608 ( -5.440 0.000 -1.085) 5.547 5.297 ( -8.947 0.000 8.965) 12.665 5.396 ( -11.637 0.000 2.643) 11.933 5.471 ( -10.221 0.000 -6.621) 12.178 5.530 ( -10.091 0.000 -9.844) 14.097 5.882 ( 3.313 0.000 0.733) 3.393 5.922 ( 3.535 0.000 -2.295) 4.214 5.932 ( -1.316 0.000 0.964) 1.631 5.958 ( -1.917 0.000 -1.336) 2.337 6.043 ( -1.466 0.000 3.233) 3.550 6.125 ( -1.265 0.000 -4.040) 4.234 6.291 ( 2.014 0.000 3.118) 3.712 6.383 ( 2.823 0.000 -3.658) 4.621 6.418 ( 2.118 0.000 5.246) 5.658 6.543 ( 0.106 0.000 -5.974) 5.975 6.605 ( 8.096 0.000 5.488) 9.781 6.737 ( 7.262 0.000 -4.555) 8.573 6.767 ( -1.008 0.000 2.989) 3.155 6.782 ( 3.251 0.000 6.780) 7.519 6.804 ( -0.248 0.000 -0.432) 0.498 6.947 ( 0.327 0.000 0.724) 0.794 6.960 ( -0.463 0.000 -8.135) 8.149 6.974 ( -0.376 0.000 -1.390) 1.440 7.259 ( 2.003 0.000 -0.942) 2.213 7.266 ( 4.357 0.000 -1.083) 4.489 7.307 ( 1.662 0.000 0.846) 1.865 7.327 ( 1.331 0.000 -0.784) 1.545 7.702 ( -4.200 0.000 12.994) 13.656 7.939 ( -11.170 0.000 -6.537) 12.942 8.353 ( -9.339 0.000 1.096) 9.403 8.355 ( -11.471 0.000 -0.547) 11.484 8.639 ( -0.677 0.000 7.132) 7.164 8.759 ( -1.105 0.000 -2.971) 3.170 9.327 ( 11.136 0.000 -0.434) 11.145 9.365 ( 8.906 0.000 -2.898) 9.365 9.700 ( 0.786 0.000 0.817) 1.134 9.715 ( 0.553 0.000 -0.095) 0.561 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 21.197 0.000 8.132) 22.703 1.240 ( 22.870 0.000 11.076) 25.411 1.375 ( 13.292 0.000 -17.776) 22.196 1.537 ( 16.187 0.000 -15.125) 22.154 1.961 ( 19.039 0.000 18.525) 26.564 2.119 ( 2.356 0.000 9.838) 10.116 2.181 ( 3.374 0.000 4.019) 5.247 2.230 ( 6.198 0.000 10.736) 12.396 2.300 ( -9.009 0.000 1.853) 9.197 2.338 ( -1.640 0.000 -8.216) 8.378 2.379 ( -5.541 0.000 -1.970) 5.881 2.458 ( 5.756 0.000 -6.495) 8.679 2.520 ( -4.022 0.000 -3.811) 5.541 2.700 ( 23.195 0.000 -19.696) 30.429 2.766 ( -6.795 0.000 2.113) 7.116 2.807 ( -4.818 0.000 -1.427) 5.025 3.113 ( -2.474 0.000 4.392) 5.041 3.251 ( -5.945 0.000 -6.469) 8.786 3.703 ( -1.751 0.000 9.556) 9.715 3.795 ( -6.587 0.000 0.437) 6.602 3.988 ( -1.698 0.000 12.855) 12.966 4.242 ( -5.618 0.000 -9.149) 10.736 4.434 ( -5.904 0.000 2.556) 6.434 4.487 ( -5.783 0.000 -1.646) 6.013 5.164 ( -7.499 0.000 2.906) 8.043 5.224 ( -3.798 0.000 3.724) 5.319 5.255 ( -10.044 0.000 -2.971) 10.474 5.363 ( -6.465 0.000 -10.026) 11.930 5.909 ( -0.788 0.000 0.509) 0.938 5.926 ( -1.053 0.000 -0.939) 1.411 5.947 ( 3.319 0.000 1.024) 3.473 5.977 ( 2.060 0.000 -1.945) 2.834 6.002 ( -2.506 0.000 3.101) 3.987 6.075 ( -3.648 0.000 -3.202) 4.854 6.273 ( -2.679 0.000 4.429) 5.176 6.374 ( -3.163 0.000 -3.915) 5.033 6.471 ( 3.045 0.000 3.127) 4.364 6.548 ( 0.368 0.000 -3.601) 3.620 6.675 ( 0.341 0.000 7.004) 7.012 6.753 ( -0.432 0.000 2.388) 2.426 6.787 ( -1.043 0.000 -1.577) 1.891 6.790 ( -1.060 0.000 -0.845) 1.355 6.946 ( 9.909 0.000 1.293) 9.993 6.955 ( 0.463 0.000 0.195) 0.503 6.968 ( -0.196 0.000 -0.769) 0.793 7.007 ( 5.938 0.000 -2.817) 6.573 7.278 ( 0.394 0.000 0.354) 0.530 7.338 ( 1.702 0.000 -4.581) 4.887 7.343 ( 1.805 0.000 0.525) 1.880 7.355 ( 1.380 0.000 -0.458) 1.454 7.622 ( -3.547 0.000 5.630) 6.654 7.705 ( -11.096 0.000 -2.163) 11.305 8.210 ( -2.744 0.000 2.100) 3.455 8.285 ( -1.410 0.000 -2.237) 2.644 8.639 ( 0.787 0.000 3.763) 3.845 8.741 ( -1.100 0.000 -3.966) 4.115 9.476 ( 5.379 0.000 0.934) 5.459 9.511 ( 6.345 0.000 -1.641) 6.554 9.703 ( -1.284 0.000 1.768) 2.185 9.711 ( -0.406 0.000 0.629) 0.749 ======================= Grid point 94 (32/56) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 18.414 0.000 4.532) 18.963 1.633 ( 8.500 0.000 -9.096) 12.449 1.659 ( 19.479 0.000 6.349) 20.488 1.827 ( 10.315 0.000 -7.863) 12.970 1.930 ( -7.461 0.000 2.668) 7.924 2.039 ( -9.681 0.000 -4.719) 10.770 2.080 ( -10.164 0.000 2.111) 10.381 2.166 ( -10.585 0.000 -4.501) 11.502 2.268 ( 5.196 0.000 3.595) 6.319 2.359 ( -1.915 0.000 -2.946) 3.513 2.439 ( 8.884 0.000 7.321) 11.512 2.579 ( 5.960 0.000 -4.629) 7.547 2.615 ( -8.128 0.000 4.357) 9.222 2.702 ( -5.965 0.000 -3.028) 6.690 2.846 ( 29.928 0.000 14.065) 33.068 3.038 ( -2.259 0.000 1.894) 2.948 3.088 ( -2.752 0.000 -3.169) 4.197 3.217 ( 21.886 0.000 -16.204) 27.232 3.423 ( -24.620 0.000 9.840) 26.513 3.627 ( -15.049 0.000 -7.236) 16.699 4.023 ( 4.131 0.000 8.960) 9.866 4.113 ( -5.195 0.000 1.917) 5.537 4.379 ( -0.302 0.000 -1.505) 1.535 4.406 ( -2.758 0.000 -2.749) 3.894 5.065 ( -1.859 0.000 2.112) 2.814 5.096 ( -4.938 0.000 0.114) 4.939 5.219 ( 1.346 0.000 -0.391) 1.401 5.269 ( -3.641 0.000 -5.132) 6.292 5.906 ( 0.520 0.000 0.721) 0.889 5.919 ( -0.194 0.000 0.029) 0.196 5.965 ( -0.463 0.000 0.883) 0.997 6.000 ( 1.703 0.000 2.253) 2.824 6.001 ( -3.486 0.000 -1.869) 3.955 6.006 ( 0.939 0.000 1.148) 1.483 6.236 ( 0.014 0.000 0.777) 0.777 6.289 ( -4.663 0.000 -3.038) 5.566 6.524 ( 2.140 0.000 1.144) 2.426 6.549 ( -0.500 0.000 -1.003) 1.121 6.690 ( 1.667 0.000 2.710) 3.182 6.737 ( -3.011 0.000 -1.137) 3.219 6.752 ( 0.426 0.000 0.868) 0.967 6.768 ( -1.098 0.000 -0.399) 1.168 6.963 ( 0.265 0.000 -0.094) 0.281 6.966 ( -0.073 0.000 -0.313) 0.321 7.097 ( 4.640 0.000 1.483) 4.871 7.113 ( 3.044 0.000 0.452) 3.077 7.298 ( 2.053 0.000 -1.358) 2.461 7.336 ( -1.212 0.000 -4.834) 4.983 7.370 ( 0.833 0.000 0.182) 0.852 7.374 ( 0.440 0.000 -0.133) 0.460 7.554 ( -3.641 0.000 0.153) 3.644 7.559 ( -2.976 0.000 -0.029) 2.977 8.211 ( 1.805 0.000 3.804) 4.211 8.252 ( -2.095 0.000 1.583) 2.626 8.669 ( 2.087 0.000 -0.980) 2.306 8.710 ( -1.988 0.000 -3.722) 4.219 9.566 ( 3.987 0.000 1.687) 4.329 9.601 ( 2.194 0.000 -1.246) 2.523 9.667 ( -1.287 0.000 2.193) 2.543 9.689 ( -1.878 0.000 0.136) 1.883 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 17.803 18.006) 25.321 0.852 ( 0.000 19.873 18.294) 27.012 1.229 ( 0.000 9.124 -22.510) 24.289 1.277 ( 0.000 12.696 -17.267) 21.432 1.493 ( 0.000 33.320 27.545) 43.231 2.030 ( 0.000 5.230 2.311) 5.718 2.063 ( 0.000 3.585 13.846) 14.303 2.239 ( 0.000 16.279 -14.570) 21.847 2.300 ( 0.000 -0.964 -3.071) 3.219 2.380 ( 0.000 6.411 -18.702) 19.770 2.622 ( 0.000 13.498 0.122) 13.499 2.648 ( 0.000 13.280 -1.811) 13.403 2.719 ( 0.000 8.849 4.636) 9.990 2.813 ( 0.000 1.415 0.891) 1.673 2.912 ( 0.000 1.086 1.604) 1.937 2.945 ( 0.000 2.888 -0.341) 2.908 3.119 ( 0.000 8.501 -2.526) 8.868 3.192 ( 0.000 3.800 -6.495) 7.525 3.770 ( 0.000 -1.143 15.572) 15.614 3.920 ( 0.000 -4.182 13.923) 14.538 3.994 ( 0.000 -4.194 -3.505) 5.465 4.176 ( 0.000 -5.832 -8.817) 10.572 4.558 ( 0.000 -6.987 0.158) 6.989 4.571 ( 0.000 -7.524 -0.500) 7.541 5.289 ( 0.000 -6.397 6.646) 9.225 5.404 ( 0.000 -10.036 -3.055) 10.491 5.515 ( 0.000 -3.021 0.263) 3.033 5.572 ( 0.000 -2.797 -5.549) 6.214 5.786 ( 0.000 -4.687 1.422) 4.898 5.807 ( 0.000 -4.753 0.074) 4.753 6.055 ( 0.000 -0.372 2.444) 2.472 6.155 ( 0.000 1.057 -6.566) 6.651 6.174 ( 0.000 2.870 2.291) 3.672 6.221 ( 0.000 8.341 -4.034) 9.265 6.236 ( 0.000 7.122 1.478) 7.274 6.283 ( 0.000 -0.707 -1.684) 1.827 6.420 ( 0.000 -1.837 8.246) 8.448 6.506 ( 0.000 7.529 5.923) 9.579 6.607 ( 0.000 -0.089 -7.247) 7.248 6.658 ( 0.000 9.064 -7.576) 11.813 6.764 ( 0.000 -3.063 8.248) 8.798 6.811 ( 0.000 1.034 4.620) 4.734 6.864 ( 0.000 1.600 -1.390) 2.119 6.969 ( 0.000 5.315 -0.400) 5.330 6.983 ( 0.000 4.454 3.474) 5.649 6.999 ( 0.000 2.777 -6.612) 7.171 7.226 ( 0.000 1.078 1.254) 1.654 7.258 ( 0.000 0.484 -1.332) 1.417 7.281 ( 0.000 -0.516 -0.774) 0.930 7.286 ( 0.000 1.821 -1.137) 2.146 7.793 ( 0.000 3.428 12.979) 13.424 8.100 ( 0.000 2.410 -14.486) 14.685 8.491 ( 0.000 -4.255 1.375) 4.472 8.506 ( 0.000 -4.286 0.717) 4.346 8.813 ( 0.000 3.220 0.588) 3.273 8.843 ( 0.000 3.999 -0.105) 4.000 9.133 ( 0.000 3.772 -3.563) 5.189 9.187 ( 0.000 -3.254 -3.784) 4.990 9.642 ( 0.000 -4.857 0.175) 4.860 9.647 ( 0.000 -4.676 -0.186) 4.680 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.14 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 9.052 17.373 15.808) 25.172 0.934 ( 15.743 12.988 15.528) 25.644 1.315 ( 5.276 10.959 -19.808) 23.244 1.346 ( 10.314 8.514 -20.103) 24.145 1.753 ( 23.099 28.651 24.383) 44.147 2.063 ( 1.828 3.132 11.527) 12.084 2.115 ( 6.068 3.511 9.295) 11.642 2.263 ( -2.585 0.484 -0.504) 2.678 2.367 ( 7.713 5.950 -10.276) 14.159 2.399 ( 4.274 12.829 -21.661) 25.535 2.581 ( -4.444 13.285 0.500) 14.017 2.612 ( -3.789 12.831 -2.346) 13.583 2.667 ( -1.772 9.957 -1.485) 10.222 2.732 ( -7.794 3.968 -3.234) 9.325 2.890 ( -3.034 2.071 2.088) 4.225 2.921 ( -2.241 3.623 -0.795) 4.334 3.117 ( 1.884 4.203 4.316) 6.312 3.285 ( 3.799 2.512 -9.020) 10.105 3.737 ( -2.045 0.143 13.159) 13.318 3.854 ( -3.178 -1.711 5.420) 6.512 4.009 ( -0.772 -3.416 6.366) 7.266 4.202 ( 1.654 -6.044 -7.964) 10.133 4.502 ( -5.279 -6.223 1.010) 8.222 4.533 ( -4.121 -6.560 -0.998) 7.811 5.236 ( -4.079 -3.161 4.734) 7.003 5.360 ( -5.203 -7.912 -5.909) 11.162 5.376 ( -9.033 -1.972 2.578) 9.598 5.473 ( -9.397 -1.775 -4.777) 10.690 5.814 ( 2.167 -3.931 0.579) 4.526 5.842 ( 1.344 -3.663 -1.388) 4.141 6.045 ( -1.829 -1.327 4.147) 4.722 6.097 ( -3.231 5.317 0.598) 6.251 6.121 ( -5.118 8.096 -1.498) 9.694 6.158 ( -0.909 2.355 -5.486) 6.038 6.267 ( -0.103 0.373 1.304) 1.360 6.314 ( 1.021 -2.967 -1.766) 3.600 6.496 ( 1.987 1.234 6.182) 6.610 6.543 ( 6.317 3.045 6.617) 9.641 6.649 ( -0.372 7.086 -7.170) 10.087 6.692 ( 4.711 -0.437 -3.635) 5.967 6.746 ( 0.217 -3.105 5.294) 6.141 6.815 ( 0.186 0.780 2.050) 2.201 6.879 ( 1.069 -0.122 -0.851) 1.372 6.928 ( -0.683 1.152 -2.871) 3.168 6.978 ( -0.406 5.572 2.556) 6.144 7.027 ( 0.554 5.254 -2.501) 5.845 7.266 ( 2.259 1.579 0.586) 2.818 7.289 ( 3.804 0.895 -0.938) 4.019 7.314 ( 3.592 0.180 0.052) 3.597 7.338 ( 3.952 2.796 -2.321) 5.368 7.764 ( -3.039 3.626 12.149) 13.038 8.032 ( -8.243 3.954 -11.930) 15.030 8.355 ( -10.820 -0.397 2.371) 11.084 8.423 ( -7.697 2.802 -4.066) 9.145 8.653 ( -5.271 2.106 6.664) 8.754 8.768 ( -3.328 1.474 -3.233) 4.868 9.285 ( 9.858 -3.716 0.647) 10.555 9.339 ( 8.236 -2.301 -3.665) 9.304 9.647 ( 0.506 -5.003 0.798) 5.092 9.659 ( 0.525 -5.024 -0.029) 5.052 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.29 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 17.911 11.093 8.187) 22.602 1.301 ( 20.887 6.774 11.352) 24.719 1.479 ( 11.839 9.362 -15.642) 21.737 1.614 ( 15.903 6.782 -15.562) 23.261 2.090 ( 4.813 6.632 9.947) 12.888 2.150 ( -6.942 1.653 4.307) 8.335 2.238 ( 7.806 5.719 5.930) 11.349 2.291 ( 17.899 10.019 12.822) 24.190 2.352 ( -6.176 4.546 -2.978) 8.227 2.453 ( -5.062 8.959 -0.818) 10.322 2.498 ( -6.988 10.760 -3.712) 13.356 2.543 ( 0.909 8.623 -5.659) 10.354 2.618 ( 3.009 9.480 0.283) 9.950 2.791 ( -2.349 4.302 -0.166) 4.904 2.816 ( 3.716 6.470 -6.025) 9.591 2.894 ( 7.766 10.634 -10.102) 16.596 3.115 ( -3.042 0.334 4.857) 5.741 3.259 ( -5.710 0.922 -6.757) 8.895 3.726 ( -0.522 2.261 8.759) 9.061 3.807 ( -5.716 1.331 0.499) 5.890 3.969 ( -0.435 -1.583 11.242) 11.361 4.193 ( -3.651 -4.631 -8.338) 10.212 4.380 ( -5.696 -4.842 2.611) 7.919 4.435 ( -5.050 -4.892 -1.901) 7.284 5.151 ( -5.200 -1.193 2.352) 5.830 5.215 ( -4.188 -1.181 2.516) 5.026 5.253 ( -8.104 0.205 -3.562) 8.855 5.308 ( -5.294 -3.037 -5.393) 8.145 5.846 ( -0.184 -3.132 -0.171) 3.142 5.854 ( 2.140 -3.787 -0.891) 4.440 5.977 ( -4.074 -2.240 4.010) 6.140 6.026 ( -3.226 2.633 -0.272) 4.173 6.089 ( -1.845 4.766 -1.252) 5.262 6.104 ( -3.356 2.828 -1.003) 4.502 6.269 ( 0.681 0.401 0.118) 0.799 6.313 ( -0.850 -2.319 -2.373) 3.425 6.516 ( 1.397 2.617 4.391) 5.299 6.612 ( -2.358 3.543 -2.112) 4.752 6.631 ( 1.290 0.725 5.025) 5.238 6.715 ( -0.562 -2.067 -0.148) 2.147 6.803 ( 1.266 2.186 -0.052) 2.527 6.835 ( 2.722 -1.980 -3.479) 4.841 6.923 ( 2.635 1.495 2.403) 3.867 6.955 ( -1.397 2.387 1.808) 3.304 6.986 ( 6.120 0.631 -1.200) 6.268 7.043 ( 2.371 3.511 -2.892) 5.129 7.308 ( 2.106 2.986 2.372) 4.357 7.360 ( 2.858 0.861 -1.018) 3.154 7.374 ( 2.205 3.426 0.122) 4.076 7.426 ( 4.445 3.964 -3.780) 7.054 7.681 ( -5.249 3.701 6.275) 8.980 7.802 ( -12.959 6.946 -4.997) 15.529 8.208 ( -3.759 -0.279 3.393) 5.071 8.311 ( -3.820 2.746 -3.636) 5.945 8.620 ( 0.469 -1.518 3.995) 4.299 8.729 ( -1.558 -0.836 -4.377) 4.721 9.431 ( 5.511 -4.201 1.365) 7.063 9.471 ( 5.806 -3.528 -1.769) 7.021 9.645 ( -1.060 -5.318 1.752) 5.699 9.659 ( -0.462 -4.842 0.282) 4.873 ======================= Grid point 101 (36/56) ======================= q-point: ( 0.43 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 16.350 6.976 4.360) 18.303 1.672 ( 11.085 4.732 -2.130) 12.239 1.744 ( 16.499 6.720 1.335) 17.865 1.914 ( 12.671 7.189 -9.255) 17.260 1.977 ( -6.380 4.265 2.281) 8.005 2.083 ( -9.346 4.450 -4.129) 11.144 2.121 ( -12.041 3.174 2.036) 12.618 2.211 ( -8.541 4.335 -4.163) 10.444 2.372 ( 0.191 7.420 1.239) 7.525 2.421 ( -1.278 6.028 -1.091) 6.257 2.512 ( 6.960 7.173 7.181) 12.307 2.648 ( 4.067 5.596 -3.280) 7.656 2.656 ( -5.184 5.810 4.393) 8.940 2.755 ( -4.894 5.241 -3.360) 7.919 2.955 ( 20.112 7.369 9.930) 23.610 3.059 ( 1.273 3.347 2.595) 4.422 3.099 ( -1.527 1.800 -1.211) 2.653 3.304 ( 19.195 8.137 -14.193) 25.221 3.488 ( -20.996 6.210 7.996) 23.309 3.660 ( -12.792 3.319 -5.920) 14.481 4.018 ( 4.051 -0.267 7.388) 8.430 4.098 ( -4.217 -1.304 0.826) 4.490 4.328 ( -0.028 -4.776 -0.461) 4.798 4.359 ( -2.808 -4.468 -2.365) 5.783 5.079 ( -1.051 1.366 2.459) 3.003 5.117 ( -4.816 2.227 0.293) 5.314 5.194 ( 0.941 -2.002 -0.750) 2.336 5.234 ( -2.976 -2.556 -4.285) 5.810 5.856 ( 1.460 -3.677 1.908) 4.392 5.902 ( -1.627 -5.066 2.880) 6.050 5.908 ( 1.620 -1.423 -1.690) 2.739 5.974 ( -3.185 -1.989 -2.459) 4.489 6.028 ( -1.048 2.708 2.543) 3.860 6.056 ( -2.800 2.149 0.067) 3.530 6.285 ( 0.753 3.062 -1.321) 3.419 6.297 ( -0.628 2.863 -1.813) 3.446 6.553 ( 2.059 1.997 1.423) 3.202 6.582 ( -1.029 2.134 -0.755) 2.487 6.639 ( 0.572 -1.884 1.111) 2.261 6.673 ( -2.733 -3.182 -1.446) 4.437 6.837 ( 2.034 5.042 1.258) 5.580 6.866 ( -0.068 6.178 -0.613) 6.209 6.915 ( -0.298 -0.910 -0.106) 0.963 6.939 ( -1.549 1.126 -1.369) 2.354 7.109 ( 4.688 -0.808 1.760) 5.072 7.122 ( 3.329 -0.358 0.963) 3.484 7.349 ( 2.174 3.566 2.439) 4.836 7.381 ( -0.743 2.628 2.625) 3.788 7.420 ( 3.685 5.259 -2.170) 6.778 7.496 ( 1.584 7.203 -6.278) 9.685 7.563 ( -5.625 1.104 1.178) 5.852 7.608 ( -6.063 5.190 -2.598) 8.393 8.195 ( 1.689 -1.165 4.602) 5.039 8.246 ( -3.131 -0.211 1.553) 3.501 8.649 ( 2.155 -1.723 -1.134) 2.983 8.693 ( -2.195 -1.466 -4.032) 4.820 9.520 ( 3.852 -4.297 1.836) 6.055 9.555 ( 2.037 -4.178 -1.087) 4.774 9.614 ( -1.112 -4.975 1.997) 5.474 9.637 ( -1.814 -4.822 -0.096) 5.153 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.000 23.064 8.628) 24.626 1.314 ( 0.000 22.865 9.723) 24.846 1.504 ( 0.000 16.563 -16.971) 23.714 1.581 ( 0.000 16.075 -13.882) 21.240 2.138 ( 0.000 11.130 10.545) 15.332 2.166 ( 0.000 8.117 8.655) 11.866 2.251 ( 0.000 17.128 9.502) 19.587 2.371 ( 0.000 19.359 8.834) 21.279 2.408 ( 0.000 4.257 -9.451) 10.366 2.705 ( 0.000 11.329 -9.192) 14.589 2.846 ( 0.000 5.755 -2.532) 6.287 2.894 ( 0.000 12.855 -8.683) 15.513 2.912 ( 0.000 4.382 -0.077) 4.383 2.974 ( 0.000 7.614 -0.748) 7.650 3.072 ( 0.000 17.550 1.877) 17.650 3.111 ( 0.000 23.687 -0.744) 23.699 3.313 ( 0.000 8.385 -3.184) 8.970 3.347 ( 0.000 10.633 -4.867) 11.694 3.752 ( 0.000 -2.880 12.018) 12.358 3.832 ( 0.000 -0.114 11.958) 11.958 3.920 ( 0.000 -3.835 -2.027) 4.338 4.012 ( 0.000 -8.558 -5.762) 10.317 4.355 ( 0.000 -12.201 -0.374) 12.207 4.363 ( 0.000 -12.362 -0.940) 12.397 5.244 ( 0.000 0.650 0.200) 0.680 5.259 ( 0.000 -4.089 -0.890) 4.185 5.449 ( 0.000 -2.898 1.432) 3.232 5.516 ( 0.000 -2.586 -4.738) 5.397 5.686 ( 0.000 -4.299 1.521) 4.560 5.703 ( 0.000 -4.514 0.585) 4.552 5.972 ( 0.000 -6.668 5.040) 8.358 6.123 ( 0.000 -4.604 -8.778) 9.912 6.168 ( 0.000 0.069 2.616) 2.617 6.229 ( 0.000 -1.543 -2.642) 3.059 6.336 ( 0.000 2.788 0.045) 2.788 6.339 ( 0.000 1.964 0.345) 1.994 6.510 ( 0.000 7.281 5.307) 9.010 6.581 ( 0.000 -4.081 6.463) 7.644 6.676 ( 0.000 4.164 3.361) 5.351 6.716 ( 0.000 4.999 3.423) 6.058 6.805 ( 0.000 -3.837 -5.537) 6.737 6.874 ( 0.000 8.779 -8.086) 11.935 6.898 ( 0.000 5.472 1.621) 5.707 7.027 ( 0.000 -0.122 -7.470) 7.471 7.096 ( 0.000 5.163 3.587) 6.287 7.138 ( 0.000 7.354 -0.838) 7.401 7.263 ( 0.000 2.807 1.813) 3.341 7.267 ( 0.000 2.751 2.449) 3.683 7.330 ( 0.000 3.078 -1.678) 3.506 7.339 ( 0.000 2.205 -1.518) 2.677 7.864 ( 0.000 3.407 12.046) 12.519 8.136 ( 0.000 1.097 -12.059) 12.109 8.379 ( 0.000 -5.789 1.276) 5.928 8.394 ( 0.000 -5.637 0.283) 5.644 8.875 ( 0.000 0.282 4.298) 4.308 8.879 ( 0.000 2.572 3.098) 4.027 9.109 ( 0.000 -3.798 -1.442) 4.062 9.178 ( 0.000 0.340 -8.217) 8.224 9.503 ( 0.000 -8.115 0.539) 8.133 9.515 ( 0.000 -7.753 -0.339) 7.760 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 8.018 20.233 8.933) 23.526 1.339 ( 4.420 21.410 9.658) 23.900 1.585 ( 8.063 14.694 -16.193) 23.305 1.609 ( 3.399 15.536 -13.899) 21.121 2.170 ( 1.934 6.967 9.386) 11.848 2.216 ( 4.631 7.312 7.494) 11.449 2.279 ( 0.076 4.893 3.116) 5.801 2.427 ( 4.927 11.862 -3.633) 13.349 2.458 ( 7.222 21.772 7.700) 24.197 2.691 ( -1.839 7.929 -4.383) 9.245 2.811 ( -3.382 6.516 -1.016) 7.411 2.864 ( -3.733 7.553 2.406) 8.762 2.880 ( -4.108 8.433 -3.950) 10.178 2.992 ( 3.927 17.160 -9.185) 19.856 3.066 ( -0.813 13.513 0.805) 13.562 3.083 ( -2.051 22.648 -2.899) 22.925 3.242 ( -4.277 7.566 2.650) 9.086 3.369 ( -1.381 5.130 -7.929) 9.544 3.760 ( 1.573 1.064 9.677) 9.862 3.836 ( 1.720 1.872 7.400) 7.825 3.931 ( 0.080 -3.653 1.537) 3.964 4.035 ( 1.701 -8.929 -4.730) 10.246 4.323 ( -2.767 -10.598 0.520) 10.965 4.350 ( -1.884 -10.773 -1.408) 11.026 5.204 ( -3.810 -0.233 -0.149) 3.820 5.229 ( -3.079 -4.145 -2.047) 5.555 5.352 ( -5.623 -0.204 4.183) 7.011 5.452 ( -6.406 -0.163 -4.353) 7.746 5.733 ( 3.268 -3.553 0.588) 4.863 5.759 ( 3.229 -4.137 -1.304) 5.407 5.953 ( -1.825 -6.025 5.961) 8.670 6.092 ( -2.844 -4.225 -5.450) 7.459 6.166 ( -1.029 -0.231 0.014) 1.054 6.210 ( -1.529 0.873 -2.956) 3.440 6.318 ( -2.093 3.358 1.278) 4.158 6.346 ( 0.152 3.568 -1.061) 3.725 6.526 ( 1.560 3.273 8.021) 8.802 6.608 ( 2.531 -4.696 8.733) 10.233 6.697 ( 2.443 0.330 -4.517) 5.146 6.704 ( -0.233 6.927 5.004) 8.549 6.783 ( -1.606 -4.338 -5.369) 7.087 6.833 ( -3.898 6.079 -6.680) 9.837 6.899 ( 0.200 5.005 0.958) 5.100 6.990 ( -0.064 4.246 -6.169) 7.489 7.114 ( -0.128 5.243 3.267) 6.179 7.160 ( 0.870 6.546 -0.945) 6.670 7.286 ( 4.008 1.458 3.189) 5.326 7.332 ( 1.810 2.570 1.426) 3.451 7.347 ( 4.667 2.761 -0.844) 5.488 7.400 ( 4.783 2.381 -4.004) 6.676 7.827 ( -3.511 2.671 11.155) 11.995 8.063 ( -7.151 -0.271 -9.839) 12.167 8.321 ( -5.806 -2.699 3.936) 7.516 8.407 ( 0.786 -2.548 -3.738) 4.592 8.708 ( -8.489 2.596 5.118) 10.246 8.822 ( -7.154 2.821 -4.055) 8.693 9.194 ( 7.465 -4.599 2.420) 9.095 9.278 ( 5.879 -3.501 -4.567) 8.226 9.504 ( 0.010 -8.301 0.984) 8.359 9.521 ( 0.405 -7.941 -0.381) 7.960 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 12.579 15.927 7.973) 21.805 1.528 ( 13.597 14.342 7.422) 21.110 1.728 ( 8.842 13.643 -11.604) 19.974 1.798 ( 13.295 10.656 -14.019) 22.065 2.205 ( -3.444 4.793 4.492) 7.418 2.218 ( 0.306 6.291 3.633) 7.271 2.325 ( 3.599 4.738 6.039) 8.478 2.448 ( -2.645 4.443 -4.850) 7.089 2.583 ( -1.709 9.759 1.578) 10.032 2.640 ( -4.850 9.172 -2.557) 10.686 2.698 ( -4.896 6.842 1.920) 8.629 2.778 ( -2.420 8.968 -2.063) 9.515 2.915 ( 7.436 19.620 6.646) 22.009 2.988 ( -2.331 14.735 4.352) 15.540 2.995 ( -3.957 11.442 -0.994) 12.148 3.128 ( -0.648 3.126 -0.144) 3.195 3.219 ( 2.473 13.693 -5.296) 14.888 3.324 ( 2.968 10.540 -9.884) 14.751 3.802 ( 1.385 5.011 5.753) 7.754 3.859 ( -4.151 3.464 0.680) 5.449 3.938 ( 3.971 -0.555 6.251) 7.427 4.058 ( 0.494 -7.966 -4.592) 9.208 4.254 ( -4.062 -6.681 1.614) 7.984 4.293 ( -3.640 -8.346 -1.419) 9.215 5.125 ( -3.243 -1.180 1.193) 3.652 5.170 ( -2.051 -1.726 -1.952) 3.316 5.272 ( -3.353 2.230 1.438) 4.276 5.318 ( -6.809 3.096 -1.705) 7.671 5.775 ( 1.193 -3.527 0.216) 3.730 5.793 ( 0.613 -2.291 -1.397) 2.752 5.899 ( -3.299 -3.372 4.861) 6.774 6.013 ( -5.305 -3.733 -5.188) 8.307 6.152 ( -2.961 2.413 -0.207) 3.826 6.160 ( -1.696 1.159 -0.618) 2.145 6.268 ( -0.918 0.718 4.363) 4.516 6.357 ( 1.128 3.524 -3.616) 5.174 6.543 ( 0.885 0.421 5.805) 5.887 6.649 ( -1.446 -0.979 3.162) 3.612 6.680 ( -2.704 0.520 -3.710) 4.621 6.728 ( -2.379 4.203 -0.497) 4.855 6.773 ( 4.658 -1.591 -0.392) 4.938 6.851 ( 6.435 0.667 -3.708) 7.456 6.933 ( 3.671 2.736 2.795) 5.364 7.031 ( 3.559 3.911 -5.348) 7.521 7.090 ( -2.045 6.970 3.776) 8.187 7.153 ( -1.615 6.501 -1.822) 6.942 7.363 ( 2.356 -0.080 1.970) 3.072 7.379 ( 2.972 2.775 1.100) 4.213 7.433 ( 4.290 1.842 1.351) 4.860 7.500 ( 4.873 2.816 -4.838) 7.422 7.744 ( -4.864 2.227 6.269) 8.241 7.882 ( -10.572 0.581 -5.950) 12.145 8.211 ( -4.044 0.985 6.905) 8.062 8.376 ( -4.670 2.572 -6.797) 8.639 8.598 ( -1.818 0.001 5.031) 5.350 8.723 ( -3.464 0.525 -5.166) 6.242 9.317 ( 5.055 -6.333 2.604) 8.511 9.376 ( 4.419 -5.381 -2.423) 7.373 9.496 ( -0.960 -8.550 1.767) 8.783 9.522 ( -0.419 -7.971 -0.501) 7.998 ======================= Grid point 108 (40/56) ======================= q-point: ( 0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 11.948 11.574 3.748) 17.052 1.818 ( 11.747 8.680 1.601) 14.693 1.924 ( 11.182 10.328 -0.462) 15.229 2.067 ( 9.274 6.877 -7.598) 13.821 2.101 ( 2.214 7.265 -1.707) 7.785 2.177 ( -7.068 5.223 -4.243) 9.759 2.246 ( -15.765 7.872 3.164) 17.903 2.328 ( -7.022 6.452 -2.262) 9.801 2.510 ( -0.882 6.056 1.321) 6.260 2.559 ( -1.738 6.650 -1.167) 6.972 2.699 ( 3.405 8.432 6.306) 11.066 2.758 ( -2.167 5.309 1.170) 5.853 2.887 ( -2.946 10.198 2.476) 10.900 2.908 ( -3.006 9.811 -0.849) 10.296 3.025 ( 1.549 2.959 0.937) 3.469 3.111 ( -5.534 3.639 -4.366) 7.932 3.345 ( 16.651 18.208 7.427) 25.768 3.544 ( 12.420 14.788 -9.717) 21.619 3.664 ( -12.458 9.957 4.753) 16.642 3.772 ( -7.366 7.570 -3.336) 11.076 4.022 ( 3.613 0.782 2.744) 4.604 4.062 ( -0.244 -2.471 -1.498) 2.900 4.198 ( -0.736 -6.622 2.074) 6.978 4.227 ( -2.906 -7.738 -0.468) 8.279 5.106 ( 1.368 0.560 2.404) 2.822 5.153 ( -1.141 -1.043 -0.025) 1.547 5.197 ( -2.604 4.839 -1.178) 5.620 5.223 ( -3.088 2.840 -1.877) 4.596 5.786 ( 0.534 -3.145 1.235) 3.421 5.801 ( -0.377 -3.083 0.674) 3.179 5.862 ( 0.556 -2.440 0.717) 2.603 5.915 ( -4.243 -2.944 -3.123) 6.035 6.089 ( -1.789 2.610 2.181) 3.843 6.102 ( -2.957 2.213 1.892) 4.150 6.321 ( 4.125 -0.256 -0.956) 4.242 6.371 ( -0.505 2.268 -4.279) 4.870 6.567 ( 1.472 0.198 2.650) 3.038 6.601 ( -2.346 -1.752 0.345) 2.948 6.638 ( -1.048 2.438 -2.179) 3.434 6.657 ( -2.927 2.011 -2.286) 4.223 6.906 ( 5.959 1.222 2.311) 6.507 6.945 ( 2.992 4.588 -1.024) 5.573 7.014 ( 1.434 3.849 2.125) 4.625 7.041 ( -1.636 7.404 0.684) 7.614 7.106 ( 2.293 0.518 0.537) 2.411 7.112 ( -1.006 1.947 0.243) 2.205 7.389 ( 1.046 -0.377 -0.109) 1.117 7.409 ( -0.184 0.902 -0.950) 1.323 7.516 ( 4.297 3.098 2.602) 5.902 7.577 ( 1.859 1.818 -0.956) 2.771 7.645 ( -3.603 4.730 -1.566) 6.149 7.707 ( -6.643 2.466 -4.236) 8.256 8.190 ( 1.825 1.431 6.015) 6.446 8.266 ( -5.503 2.470 0.468) 6.050 8.612 ( 2.200 -1.405 -0.949) 2.777 8.664 ( -2.895 -0.992 -4.402) 5.361 9.398 ( 3.518 -7.105 2.555) 8.329 9.441 ( 1.010 -6.482 -0.523) 6.581 9.472 ( -0.364 -8.358 1.160) 8.446 9.502 ( -1.648 -7.792 -0.922) 8.017 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 0.000 20.717 5.068) 21.328 1.755 ( 0.000 18.805 3.633) 19.153 1.881 ( 0.000 18.973 -10.532) 21.701 1.914 ( 0.000 15.364 -7.541) 17.114 2.315 ( 0.000 8.687 8.073) 11.859 2.357 ( 0.000 9.729 5.157) 11.011 2.394 ( 0.000 5.786 1.396) 5.952 2.501 ( 0.000 4.844 -8.250) 9.567 2.779 ( 0.000 0.513 0.689) 0.859 2.833 ( 0.000 4.232 -3.457) 5.465 2.934 ( 0.000 0.740 6.316) 6.360 3.051 ( 0.000 2.696 -3.603) 4.500 3.126 ( 0.000 28.171 6.651) 28.945 3.234 ( 0.000 6.628 1.165) 6.729 3.485 ( 0.000 13.046 -4.299) 13.736 3.506 ( 0.000 15.299 -0.679) 15.315 3.584 ( 0.000 3.234 1.997) 3.801 3.596 ( 0.000 15.518 -1.844) 15.627 3.686 ( 0.000 14.658 -2.171) 14.818 3.719 ( 0.000 -13.116 -4.842) 13.981 3.973 ( 0.000 1.323 5.320) 5.482 4.013 ( 0.000 14.737 4.331) 15.360 4.071 ( 0.000 -13.549 -2.138) 13.717 4.086 ( 0.000 -9.952 -0.792) 9.984 5.216 ( 0.000 -0.532 1.759) 1.838 5.273 ( 0.000 1.122 -3.473) 3.650 5.412 ( 0.000 -0.241 2.174) 2.187 5.464 ( 0.000 -2.358 -2.735) 3.611 5.624 ( 0.000 -1.407 1.156) 1.821 5.638 ( 0.000 -1.771 0.162) 1.778 5.840 ( 0.000 -4.963 5.787) 7.624 6.001 ( 0.000 -6.067 -8.516) 10.456 6.194 ( 0.000 2.266 0.793) 2.401 6.217 ( 0.000 0.055 -1.383) 1.384 6.357 ( 0.000 -0.043 1.241) 1.242 6.368 ( 0.000 0.309 0.575) 0.652 6.464 ( 0.000 -5.860 8.568) 10.381 6.606 ( 0.000 -0.628 -3.246) 3.306 6.721 ( 0.000 1.228 2.741) 3.003 6.731 ( 0.000 -0.406 -0.916) 1.002 6.853 ( 0.000 5.364 0.652) 5.404 6.955 ( 0.000 -2.032 -6.199) 6.523 7.014 ( 0.000 5.013 -0.143) 5.015 7.038 ( 0.000 1.994 -1.337) 2.401 7.183 ( 0.000 2.905 3.405) 4.476 7.254 ( 0.000 2.424 -2.740) 3.658 7.337 ( 0.000 3.960 2.407) 4.634 7.355 ( 0.000 5.920 -0.703) 5.961 7.371 ( 0.000 1.419 -0.824) 1.641 7.392 ( 0.000 2.779 -1.901) 3.367 7.929 ( 0.000 2.451 8.843) 9.177 8.110 ( 0.000 -4.078 -6.841) 7.964 8.289 ( 0.000 -1.971 1.746) 2.633 8.330 ( 0.000 0.230 -1.775) 1.789 8.881 ( 0.000 0.533 3.075) 3.121 8.910 ( 0.000 0.552 1.822) 1.904 9.043 ( 0.000 -2.425 1.496) 2.850 9.154 ( 0.000 -2.351 -6.564) 6.973 9.322 ( 0.000 -8.924 0.920) 8.971 9.341 ( 0.000 -8.577 -0.664) 8.602 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.14 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 3.784 19.113 4.633) 20.028 1.758 ( 1.480 18.043 4.624) 18.685 1.914 ( 3.103 15.795 -8.988) 18.436 1.939 ( 3.317 16.107 -8.990) 18.742 2.336 ( 2.012 8.707 6.870) 11.272 2.374 ( -0.939 6.625 1.789) 6.926 2.390 ( 1.817 7.412 4.384) 8.801 2.521 ( 1.619 4.572 -7.471) 8.908 2.762 ( -1.396 1.691 1.513) 2.664 2.831 ( -0.823 3.588 -3.273) 4.926 2.885 ( -4.363 1.940 5.073) 6.967 2.997 ( -4.760 3.598 -4.296) 7.353 3.194 ( 0.744 12.415 6.353) 13.966 3.226 ( 2.862 13.277 3.612) 14.054 3.390 ( -9.424 8.948 -0.849) 13.023 3.413 ( -7.584 9.463 -2.425) 12.367 3.541 ( -1.673 16.390 2.785) 16.709 3.628 ( 2.824 21.122 -6.756) 22.355 3.730 ( 4.520 -5.132 -1.539) 7.009 3.786 ( 5.078 -3.589 -4.119) 7.459 3.992 ( 1.025 8.801 4.502) 9.938 4.028 ( 0.906 11.818 3.021) 12.232 4.085 ( 2.069 -11.015 0.441) 11.216 4.117 ( 2.094 -9.270 -1.122) 9.570 5.169 ( -4.119 -1.333 1.987) 4.764 5.227 ( -3.049 1.726 -3.209) 4.751 5.377 ( -1.921 2.566 3.680) 4.880 5.467 ( -1.896 1.408 -4.314) 4.918 5.671 ( 4.876 -2.501 0.659) 5.520 5.684 ( 2.970 -2.649 -0.267) 3.989 5.839 ( 0.237 -4.359 5.648) 7.138 5.983 ( -2.164 -5.446 -7.056) 9.172 6.179 ( -1.416 1.638 1.273) 2.512 6.220 ( -0.061 0.452 -2.517) 2.558 6.360 ( -1.800 0.245 2.326) 2.951 6.386 ( 2.123 0.307 -0.095) 2.147 6.497 ( 3.247 -4.884 7.916) 9.852 6.594 ( -1.138 1.034 2.592) 3.014 6.668 ( -4.394 -3.327 -2.450) 6.032 6.723 ( 2.160 0.768 -2.384) 3.308 6.839 ( -1.645 4.959 0.293) 5.233 6.901 ( -5.016 0.726 -5.203) 7.263 7.012 ( 0.038 4.896 0.615) 4.935 7.068 ( 2.445 1.460 -3.085) 4.199 7.194 ( 0.665 3.092 3.745) 4.902 7.258 ( 1.138 2.476 -1.950) 3.351 7.340 ( 0.136 1.947 3.638) 4.128 7.381 ( 3.158 3.307 1.314) 4.758 7.400 ( 0.878 1.410 -1.006) 1.942 7.445 ( 5.182 2.873 -5.065) 7.795 7.880 ( -4.505 2.435 7.580) 9.148 8.031 ( -6.945 -2.594 -6.070) 9.582 8.280 ( -0.999 -0.199 4.359) 4.477 8.373 ( 3.062 -0.345 -3.749) 4.853 8.761 ( -7.703 2.544 4.664) 9.358 8.864 ( -5.819 1.294 -3.661) 6.995 9.105 ( 4.729 -3.833 3.127) 6.844 9.195 ( 3.034 -4.422 -4.307) 6.878 9.320 ( -0.252 -8.999 1.220) 9.085 9.344 ( 0.218 -8.708 -0.806) 8.748 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.29 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 7.214 14.145 5.204) 16.709 1.849 ( 6.943 15.035 2.983) 16.827 2.007 ( 6.829 12.557 -6.130) 15.553 2.051 ( 7.910 13.510 -9.243) 18.180 2.319 ( -4.280 5.975 3.100) 7.977 2.372 ( -0.026 7.580 -0.059) 7.580 2.438 ( 2.842 5.926 3.960) 7.673 2.538 ( -1.053 4.338 -4.059) 6.033 2.719 ( -5.142 4.545 1.402) 7.004 2.767 ( -4.628 2.297 -1.113) 5.285 2.799 ( -2.456 4.728 5.398) 7.584 2.930 ( -2.239 6.061 -1.864) 6.725 3.083 ( -7.060 0.205 3.656) 7.953 3.160 ( -11.334 0.018 -2.651) 11.640 3.255 ( -7.123 8.121 0.618) 10.820 3.342 ( 0.427 14.181 -3.074) 14.517 3.566 ( 6.484 22.376 6.774) 24.262 3.735 ( 7.207 20.205 -7.809) 22.829 3.820 ( 4.771 -4.965 0.977) 6.954 3.893 ( 4.921 -2.262 -3.319) 6.352 4.002 ( 0.115 10.749 3.197) 11.215 4.036 ( 0.218 7.652 0.800) 7.697 4.125 ( 0.653 -4.324 1.520) 4.630 4.140 ( 0.290 -3.741 -0.366) 3.770 5.108 ( -1.398 0.086 2.847) 3.173 5.182 ( -1.390 2.472 -3.674) 4.641 5.343 ( -1.826 4.344 3.234) 5.716 5.407 ( -3.742 5.245 -2.326) 6.850 5.720 ( 1.494 -1.508 1.148) 2.413 5.751 ( 2.249 -1.479 -1.492) 3.078 5.854 ( 0.154 -1.658 2.299) 2.839 5.924 ( -3.207 -4.095 -3.684) 6.374 6.156 ( -0.419 -0.502 0.992) 1.188 6.190 ( -3.159 1.121 -2.081) 3.946 6.279 ( -5.101 -0.227 6.196) 8.028 6.407 ( -0.405 0.635 -4.413) 4.477 6.543 ( 1.723 -0.661 1.757) 2.548 6.588 ( -1.212 -2.897 -1.516) 3.487 6.663 ( 5.206 -1.422 5.702) 7.851 6.791 ( -4.797 1.628 -3.225) 6.005 6.812 ( 0.149 3.086 0.127) 3.092 6.836 ( 7.412 -0.495 -1.773) 7.637 7.023 ( 1.561 4.215 1.190) 4.649 7.108 ( 1.593 2.374 -4.763) 5.555 7.196 ( -1.097 2.558 3.604) 4.553 7.265 ( -1.695 2.952 -2.319) 4.119 7.346 ( 0.695 -1.608 3.603) 4.006 7.413 ( 0.372 -0.786 -2.077) 2.251 7.460 ( 4.793 2.796 3.047) 6.330 7.548 ( 5.089 1.981 -5.115) 7.482 7.784 ( -4.740 2.463 4.359) 6.895 7.873 ( -8.792 -0.287 -3.958) 9.646 8.254 ( -1.174 3.161 7.039) 7.804 8.409 ( -0.346 0.987 -6.495) 6.579 8.627 ( -5.079 2.440 5.495) 7.871 8.749 ( -5.369 1.732 -5.011) 7.546 9.184 ( 3.351 -6.204 2.990) 7.659 9.252 ( 2.733 -6.528 -2.746) 7.591 9.309 ( -0.899 -8.937 1.832) 9.167 9.344 ( -0.312 -8.760 -1.132) 8.839 ======================= Grid point 115 (44/56) ======================= q-point: ( 0.43 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 8.191 10.912 2.165) 13.815 2.004 ( 8.940 8.630 2.123) 12.606 2.148 ( 4.615 10.389 -0.377) 11.374 2.215 ( 4.477 7.088 -5.095) 9.811 2.241 ( 0.486 6.587 0.642) 6.636 2.315 ( -1.068 6.778 -5.537) 8.817 2.401 ( -11.380 6.851 1.882) 13.416 2.462 ( -5.474 5.902 -1.974) 8.288 2.639 ( 0.497 6.615 2.091) 6.955 2.701 ( 0.733 6.690 -2.339) 7.125 2.813 ( -4.924 3.532 3.747) 7.125 2.853 ( -0.628 4.409 2.814) 5.268 2.946 ( -2.584 -0.030 4.798) 5.450 3.038 ( -5.404 1.426 6.872) 8.858 3.184 ( 2.357 7.918 -8.056) 11.539 3.278 ( -5.365 8.808 -8.357) 13.274 3.738 ( 8.652 16.587 6.176) 19.701 3.838 ( 0.251 5.527 1.759) 5.806 3.904 ( 4.047 16.590 -3.536) 17.439 3.948 ( 1.240 2.655 -1.848) 3.465 4.004 ( 0.310 7.707 2.111) 7.997 4.042 ( -0.693 -0.628 0.665) 1.147 4.105 ( -0.346 0.932 0.390) 1.068 4.133 ( -1.435 0.352 -1.267) 1.946 5.120 ( 2.249 1.519 2.379) 3.609 5.163 ( -1.381 2.143 -0.988) 2.734 5.312 ( -0.636 6.142 0.385) 6.187 5.338 ( -2.977 7.005 -1.511) 7.760 5.749 ( 1.752 0.143 1.274) 2.171 5.778 ( 0.058 0.425 -1.186) 1.261 5.827 ( -0.619 -0.739 1.581) 1.852 5.866 ( -3.114 -1.884 -1.750) 4.039 6.124 ( -1.902 0.671 1.235) 2.365 6.132 ( -2.531 0.503 1.517) 2.994 6.272 ( 4.367 -3.737 0.770) 5.799 6.363 ( -3.978 -2.834 -5.968) 7.711 6.581 ( 1.895 0.581 1.177) 2.305 6.592 ( 0.844 1.562 0.542) 1.857 6.694 ( -1.127 2.060 -1.340) 2.704 6.705 ( -3.092 2.649 -2.200) 4.628 6.907 ( 8.026 -0.853 6.387) 10.292 6.993 ( 5.674 -0.842 -0.988) 5.821 7.054 ( 0.261 1.490 4.711) 4.948 7.113 ( -0.261 1.074 1.076) 1.542 7.164 ( -1.816 2.244 -1.479) 3.244 7.195 ( -4.241 2.981 -4.527) 6.882 7.362 ( 1.414 -2.289 -0.185) 2.697 7.402 ( -1.752 -2.385 -3.089) 4.278 7.561 ( 5.314 2.962 3.027) 6.795 7.624 ( 1.590 2.870 -2.345) 4.033 7.709 ( -3.328 2.208 0.306) 4.006 7.726 ( -4.737 0.859 -0.860) 4.891 8.261 ( 2.321 4.864 5.035) 7.376 8.341 ( -5.282 4.294 -1.254) 6.922 8.601 ( 1.739 0.336 0.557) 1.857 8.660 ( -3.934 0.556 -3.806) 5.502 9.240 ( 2.498 -7.843 2.758) 8.681 9.280 ( -1.493 -9.231 1.760) 9.515 9.301 ( 1.684 -7.154 -1.541) 7.509 9.330 ( -1.148 -8.363 -1.574) 8.587 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( 0.000 14.602 2.037) 14.743 2.080 ( 0.000 12.499 0.003) 12.499 2.212 ( 0.000 13.658 -1.306) 13.720 2.260 ( 0.000 16.628 -6.451) 17.836 2.499 ( 0.000 7.891 3.992) 8.843 2.515 ( 0.000 5.992 2.117) 6.355 2.541 ( 0.000 7.252 -0.124) 7.253 2.607 ( 0.000 5.002 -5.428) 7.381 2.767 ( 0.000 -1.201 1.612) 2.010 2.837 ( 0.000 -1.779 -3.742) 4.144 2.958 ( 0.000 1.722 7.970) 8.154 3.098 ( 0.000 1.798 -4.744) 5.073 3.181 ( 0.000 -7.122 11.863) 13.837 3.410 ( 0.000 -11.667 -5.053) 12.714 3.492 ( 0.000 -3.244 -0.715) 3.322 3.509 ( 0.000 1.775 -5.303) 5.592 3.679 ( 0.000 -13.105 0.149) 13.106 3.702 ( 0.000 -10.673 -1.516) 10.780 3.829 ( 0.000 17.149 5.859) 18.122 3.903 ( 0.000 13.228 -0.914) 13.260 3.965 ( 0.000 13.178 1.678) 13.284 4.054 ( 0.000 12.805 -5.326) 13.868 4.311 ( 0.000 19.814 6.383) 20.817 4.424 ( 0.000 20.758 -3.597) 21.067 5.218 ( 0.000 0.351 3.859) 3.874 5.271 ( 0.000 -0.932 -0.328) 0.988 5.430 ( 0.000 -0.546 -2.363) 2.425 5.434 ( 0.000 1.510 -2.797) 3.179 5.617 ( 0.000 -0.469 1.141) 1.234 5.630 ( 0.000 1.691 -0.047) 1.692 5.789 ( 0.000 0.044 3.925) 3.926 5.895 ( 0.000 -3.750 -5.543) 6.692 6.226 ( 0.000 0.611 1.392) 1.520 6.252 ( 0.000 3.045 -1.247) 3.291 6.328 ( 0.000 -4.309 2.211) 4.843 6.338 ( 0.000 -1.919 0.908) 2.123 6.378 ( 0.000 -1.580 4.867) 5.118 6.514 ( 0.000 -5.592 -6.662) 8.698 6.738 ( 0.000 0.622 1.920) 2.018 6.757 ( 0.000 0.473 1.180) 1.271 6.916 ( 0.000 -0.449 -1.202) 1.283 6.930 ( 0.000 2.208 -2.586) 3.400 7.034 ( 0.000 -2.093 1.963) 2.869 7.066 ( 0.000 -0.282 0.037) 0.285 7.212 ( 0.000 0.211 1.203) 1.221 7.244 ( 0.000 -2.134 -1.093) 2.397 7.412 ( 0.000 2.214 0.609) 2.296 7.417 ( 0.000 3.516 2.324) 4.214 7.435 ( 0.000 1.418 -0.673) 1.569 7.479 ( 0.000 4.538 -3.829) 5.937 7.965 ( 0.000 1.489 2.182) 2.642 8.022 ( 0.000 -3.094 -2.683) 4.095 8.300 ( 0.000 2.182 3.278) 3.938 8.361 ( 0.000 1.699 -1.913) 2.558 8.900 ( 0.000 1.231 1.169) 1.697 8.914 ( 0.000 0.182 0.705) 0.728 9.003 ( 0.000 -1.692 2.182) 2.761 9.089 ( 0.000 -3.745 -4.273) 5.682 9.149 ( 0.000 -7.283 1.121) 7.369 9.173 ( 0.000 -7.235 -0.900) 7.291 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -0.319 12.792 1.345) 12.866 2.071 ( 0.311 11.980 0.618) 11.999 2.213 ( 0.701 13.598 -0.622) 13.630 2.275 ( 1.716 15.163 -6.271) 16.498 2.492 ( -1.927 4.786 1.837) 5.477 2.518 ( 1.144 7.978 2.456) 8.425 2.542 ( -0.092 6.018 -0.165) 6.021 2.619 ( 0.944 4.510 -4.752) 6.619 2.766 ( 0.201 -0.771 3.075) 3.176 2.832 ( -1.288 -1.644 -1.400) 2.514 2.941 ( -1.092 3.104 4.341) 5.447 3.044 ( -3.987 0.315 -3.424) 5.265 3.168 ( -2.257 -2.738 8.805) 9.493 3.340 ( -8.052 -5.511 -3.187) 10.264 3.412 ( -6.471 -6.288 1.695) 9.181 3.506 ( -2.064 -5.149 -8.794) 10.397 3.638 ( -0.775 -3.219 3.478) 4.802 3.730 ( 4.407 -7.458 -4.379) 9.706 3.885 ( 4.490 16.353 7.026) 18.356 3.968 ( 5.568 11.432 0.019) 12.716 4.032 ( 5.265 8.373 0.633) 9.911 4.094 ( 3.158 10.254 -5.041) 11.854 4.304 ( -0.430 19.057 5.746) 19.909 4.411 ( -1.406 20.259 -3.524) 20.611 5.164 ( -3.002 0.831 4.699) 5.638 5.271 ( -0.935 2.161 -4.063) 4.695 5.437 ( 0.480 2.325 1.042) 2.592 5.491 ( 3.849 0.448 -3.837) 5.454 5.646 ( 2.414 0.581 0.983) 2.671 5.648 ( 2.686 -0.970 0.541) 2.907 5.789 ( 0.106 -0.364 3.585) 3.605 5.884 ( -1.016 -3.722 -4.801) 6.159 6.229 ( -2.452 2.736 -0.042) 3.674 6.235 ( 0.221 1.038 -0.504) 1.175 6.319 ( -1.340 -3.721 3.472) 5.263 6.367 ( 2.091 -2.173 -0.423) 3.045 6.422 ( 4.503 -2.276 5.233) 7.269 6.522 ( 0.304 -4.748 -3.807) 6.093 6.673 ( -4.400 1.431 2.576) 5.295 6.740 ( -0.010 0.246 -2.883) 2.893 6.898 ( -3.096 0.559 -1.385) 3.438 6.918 ( -1.623 1.862 -2.761) 3.705 7.046 ( 2.448 -2.347 1.845) 3.861 7.063 ( -0.164 -0.538 0.223) 0.605 7.223 ( -0.244 -0.672 2.203) 2.316 7.258 ( 1.366 -1.903 -1.085) 2.581 7.373 ( -3.072 1.782 1.915) 4.035 7.418 ( -0.917 0.848 -0.864) 1.519 7.460 ( 2.970 3.295 0.851) 4.517 7.509 ( 2.835 2.805 -3.873) 5.559 7.935 ( -2.874 2.882 2.076) 4.569 7.984 ( -3.637 -1.249 -2.358) 4.511 8.313 ( 0.982 2.592 3.743) 4.657 8.384 ( 2.143 0.945 -2.379) 3.338 8.812 ( -6.319 2.354 3.415) 7.559 8.886 ( -4.031 0.964 -2.710) 4.952 9.034 ( 2.085 -3.089 2.109) 4.282 9.095 ( 0.590 -5.069 -3.003) 5.921 9.148 ( -0.146 -7.165 1.264) 7.277 9.174 ( 0.027 -7.358 -0.963) 7.421 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 1.562 9.031 2.536) 9.509 2.100 ( 2.455 8.495 -1.153) 8.917 2.260 ( 4.121 12.085 0.659) 12.786 2.328 ( 3.718 12.413 -5.234) 13.975 2.432 ( -4.322 4.209 1.750) 6.282 2.484 ( -4.573 2.334 -2.866) 5.880 2.572 ( 2.257 6.140 2.168) 6.892 2.622 ( -1.812 3.450 -2.494) 4.627 2.764 ( -0.972 -0.361 3.478) 3.629 2.794 ( -1.204 1.964 -0.044) 2.304 2.901 ( -1.704 4.866 4.472) 6.825 3.030 ( 2.162 1.835 -4.959) 5.712 3.081 ( -6.335 2.118 4.625) 8.124 3.143 ( -11.031 -0.623 -1.712) 11.181 3.259 ( -6.962 -5.495 2.802) 9.301 3.445 ( -4.686 -5.607 -11.881) 13.948 3.689 ( 5.412 -2.313 8.402) 10.258 3.851 ( 6.895 -3.655 -6.014) 9.853 3.964 ( 2.504 10.927 8.698) 14.189 4.079 ( 3.837 6.151 4.222) 8.389 4.112 ( 3.680 10.861 -3.995) 12.143 4.161 ( 4.169 9.972 -3.825) 11.465 4.304 ( 0.309 16.376 2.859) 16.627 4.373 ( -2.357 18.522 -2.842) 18.887 5.139 ( 0.623 2.906 4.537) 5.424 5.254 ( -0.500 4.102 -5.473) 6.858 5.440 ( -0.262 4.530 3.553) 5.764 5.520 ( -0.680 5.003 -3.637) 6.222 5.707 ( 3.416 -0.248 1.152) 3.614 5.730 ( 4.321 -0.926 -0.989) 4.528 5.806 ( 2.218 -2.195 2.437) 3.959 5.861 ( -1.091 -2.174 -2.495) 3.484 6.162 ( -3.814 1.250 1.575) 4.311 6.208 ( -3.369 0.800 -2.664) 4.369 6.251 ( -5.068 -2.252 5.290) 7.664 6.371 ( -2.969 -3.733 -4.688) 6.688 6.514 ( 4.002 -1.236 2.862) 5.073 6.557 ( 4.847 -1.027 -0.444) 4.975 6.652 ( 3.010 0.588 5.097) 5.949 6.791 ( 2.572 -0.776 -5.292) 5.935 6.847 ( 0.201 1.594 0.601) 1.715 6.875 ( -1.536 2.157 -1.436) 3.012 7.066 ( 0.816 -0.467 0.195) 0.960 7.098 ( 1.604 -3.114 -1.563) 3.835 7.193 ( -2.326 -2.318 3.272) 4.636 7.261 ( -2.542 -2.854 -2.363) 4.493 7.308 ( -2.617 -1.340 3.153) 4.311 7.381 ( -2.924 -1.791 -2.715) 4.374 7.540 ( 5.159 4.143 1.363) 6.755 7.591 ( 5.350 2.479 -3.356) 6.785 7.866 ( -3.958 4.850 1.671) 6.479 7.891 ( -5.686 2.029 -0.825) 6.093 8.332 ( 1.117 3.846 4.438) 5.978 8.429 ( 1.979 0.975 -4.118) 4.672 8.684 ( -6.218 2.820 4.756) 8.321 8.784 ( -5.907 1.440 -3.876) 7.210 9.064 ( 1.155 -5.199 1.648) 5.575 9.104 ( 0.096 -7.258 -1.564) 7.425 9.148 ( 0.322 -6.460 0.987) 6.543 9.173 ( -0.138 -7.401 -0.992) 7.468 ======================= Grid point 122 (48/56) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 5.977 4.006 2.507) 7.619 2.168 ( 3.901 4.800 -0.525) 6.208 2.307 ( -3.434 3.506 0.754) 4.965 2.328 ( -6.024 3.475 -0.219) 6.958 2.397 ( 4.357 7.776 -0.413) 8.923 2.438 ( 3.636 6.367 -2.476) 7.739 2.531 ( -5.742 5.249 -1.308) 7.889 2.558 ( -4.747 3.911 -2.539) 6.654 2.782 ( 4.211 6.653 1.844) 8.087 2.818 ( 4.267 4.595 -0.936) 6.340 2.917 ( -5.331 5.325 2.316) 7.883 2.941 ( -4.906 4.117 2.010) 6.713 2.961 ( -1.431 2.922 4.179) 5.297 3.039 ( -3.633 -0.913 5.413) 6.583 3.224 ( 3.879 -2.969 -7.526) 8.972 3.335 ( -6.290 -3.817 -11.660) 13.788 3.811 ( 6.546 -0.329 9.467) 11.515 3.916 ( -3.008 2.863 6.298) 7.544 4.004 ( 4.586 -0.507 -1.962) 5.014 4.080 ( -2.322 3.377 -1.760) 4.461 4.210 ( 4.409 11.504 -0.497) 12.330 4.235 ( 2.508 11.336 -1.503) 11.707 4.303 ( -0.376 15.284 -0.034) 15.288 4.326 ( -2.356 16.335 -1.711) 16.593 5.182 ( 3.344 4.525 2.867) 6.315 5.239 ( -1.775 4.985 -1.659) 5.545 5.440 ( 0.993 5.742 1.075) 5.926 5.482 ( -2.753 6.339 -2.264) 7.272 5.775 ( 3.387 0.765 1.224) 3.682 5.792 ( 3.025 0.532 -0.286) 3.085 5.825 ( -1.325 -0.825 0.766) 1.739 5.847 ( -1.525 1.691 -1.014) 2.493 6.116 ( -0.970 -1.275 0.673) 1.738 6.129 ( -3.074 -0.699 0.233) 3.161 6.195 ( 1.029 -3.165 1.699) 3.737 6.278 ( -5.661 -4.807 -4.448) 8.656 6.604 ( 4.652 1.554 1.419) 5.106 6.637 ( 2.125 2.558 -1.432) 3.621 6.720 ( 1.718 0.733 1.442) 2.360 6.756 ( -3.171 2.035 -1.755) 4.157 6.889 ( 5.294 -0.546 5.399) 7.581 6.967 ( 6.238 -1.058 -1.221) 6.444 7.035 ( -4.484 -2.916 6.106) 8.118 7.118 ( -0.765 -0.894 -0.222) 1.197 7.146 ( -2.028 -3.215 -2.516) 4.559 7.193 ( -1.644 -3.105 -5.699) 6.695 7.284 ( -0.177 -4.836 -0.053) 4.840 7.316 ( -3.087 -4.806 -2.945) 6.426 7.652 ( 6.100 4.879 2.052) 8.076 7.695 ( 4.975 3.818 -1.637) 6.482 7.774 ( -6.104 3.994 1.273) 7.404 7.787 ( -4.271 4.944 0.417) 6.546 8.367 ( 2.775 4.938 2.987) 6.404 8.429 ( -2.546 3.915 -2.225) 5.173 8.617 ( 0.308 0.867 2.402) 2.573 8.676 ( -4.852 0.648 -2.546) 5.517 9.083 ( 0.857 -6.867 1.020) 6.995 9.098 ( -0.635 -7.820 -0.052) 7.845 9.158 ( 0.587 -6.488 -0.099) 6.515 9.168 ( -0.389 -7.048 -0.743) 7.098 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 0.000 9.124 -0.046) 9.124 2.289 ( 0.000 8.187 -0.212) 8.190 2.470 ( 0.000 8.945 0.693) 8.972 2.530 ( 0.000 6.241 -4.736) 7.835 2.580 ( 0.000 2.205 2.368) 3.236 2.615 ( 0.000 1.223 -1.121) 1.658 2.661 ( 0.000 5.763 1.433) 5.938 2.708 ( 0.000 5.098 -2.546) 5.699 2.766 ( 0.000 1.300 0.517) 1.399 2.790 ( 0.000 -1.830 -1.232) 2.206 2.995 ( 0.000 1.458 5.313) 5.510 3.038 ( 0.000 -5.173 9.395) 10.725 3.098 ( 0.000 -2.960 -4.507) 5.393 3.200 ( 0.000 -7.073 -3.093) 7.719 3.393 ( 0.000 -10.071 1.879) 10.245 3.438 ( 0.000 -4.653 -2.165) 5.132 3.463 ( 0.000 -6.284 -0.702) 6.323 3.491 ( 0.000 -2.478 -4.783) 5.387 4.120 ( 0.000 8.260 7.653) 11.260 4.145 ( 0.000 7.347 3.522) 8.147 4.230 ( 0.000 11.340 -3.150) 11.769 4.277 ( 0.000 8.367 -5.339) 9.925 4.697 ( 0.000 14.965 3.611) 15.394 4.775 ( 0.000 11.661 -2.979) 12.035 5.222 ( 0.000 0.110 5.373) 5.374 5.250 ( 0.000 -0.994 3.166) 3.318 5.441 ( 0.000 1.187 -5.312) 5.443 5.455 ( 0.000 0.528 -6.057) 6.080 5.617 ( 0.000 0.426 1.586) 1.643 5.656 ( 0.000 -0.128 -2.635) 2.638 5.824 ( 0.000 2.624 3.321) 4.233 5.862 ( 0.000 0.551 0.476) 0.728 6.207 ( 0.000 -2.440 3.683) 4.418 6.270 ( 0.000 -3.808 -0.694) 3.871 6.283 ( 0.000 0.663 -0.518) 0.841 6.308 ( 0.000 1.209 -3.127) 3.352 6.361 ( 0.000 -0.121 2.404) 2.407 6.416 ( 0.000 -3.440 -2.784) 4.425 6.749 ( 0.000 -0.428 1.378) 1.443 6.749 ( 0.000 0.357 0.872) 0.943 6.934 ( 0.000 1.436 0.037) 1.437 6.949 ( 0.000 -0.218 -1.341) 1.359 6.982 ( 0.000 -2.141 2.589) 3.360 7.031 ( 0.000 -2.306 -0.973) 2.503 7.196 ( 0.000 -2.006 -0.258) 2.023 7.197 ( 0.000 -1.425 -0.562) 1.531 7.450 ( 0.000 1.284 1.350) 1.863 7.455 ( 0.000 0.602 0.365) 0.704 7.476 ( 0.000 2.236 0.809) 2.378 7.529 ( 0.000 0.510 -3.098) 3.139 7.998 ( 0.000 0.392 -0.786) 0.878 7.999 ( 0.000 1.416 -0.967) 1.714 8.347 ( 0.000 1.955 2.543) 3.207 8.383 ( 0.000 0.311 -0.597) 0.674 8.925 ( 0.000 0.858 0.753) 1.142 8.927 ( 0.000 1.252 0.251) 1.277 8.971 ( 0.000 -1.230 0.876) 1.510 9.010 ( 0.000 -3.470 -2.074) 4.042 9.031 ( 0.000 -3.890 0.813) 3.974 9.050 ( 0.000 -4.460 -0.770) 4.526 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.14 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -2.641 8.059 0.289) 8.486 2.269 ( -1.853 7.860 -0.392) 8.085 2.464 ( -0.295 7.820 1.207) 7.918 2.524 ( -0.375 5.345 -3.946) 6.654 2.546 ( -3.534 -0.039 1.718) 3.929 2.579 ( -3.193 2.357 -1.351) 4.192 2.667 ( 0.272 4.893 0.959) 4.993 2.704 ( -0.763 3.146 -2.199) 3.913 2.769 ( 0.458 1.500 0.545) 1.661 2.793 ( 0.426 -0.949 -1.087) 1.505 2.999 ( -0.674 1.388 5.253) 5.475 3.013 ( -0.222 -1.103 2.737) 2.959 3.108 ( 0.060 -4.566 1.037) 4.682 3.215 ( 0.698 -5.321 -2.834) 6.069 3.298 ( -6.255 -5.274 1.613) 8.339 3.356 ( -5.906 -3.932 -3.641) 7.975 3.544 ( 4.225 -4.290 -1.053) 6.112 3.572 ( 7.798 -5.456 -2.492) 9.838 4.127 ( 0.084 6.626 7.020) 9.653 4.157 ( 0.844 5.452 3.309) 6.433 4.261 ( 3.160 11.036 -2.333) 11.714 4.313 ( 3.527 8.389 -5.447) 10.606 4.682 ( -1.634 14.869 3.708) 15.411 4.759 ( -1.897 11.771 -2.877) 12.265 5.199 ( -0.429 2.363 5.462) 5.966 5.294 ( 2.319 -0.525 -0.957) 2.563 5.457 ( 2.419 0.538 -2.641) 3.621 5.498 ( 3.577 -0.009 -4.646) 5.863 5.639 ( 2.307 0.340 1.448) 2.745 5.673 ( 1.875 0.518 -2.037) 2.817 5.812 ( -1.135 2.056 2.722) 3.595 5.843 ( -1.744 -0.053 0.358) 1.781 6.222 ( 0.851 -2.340 3.201) 4.055 6.275 ( -0.791 -0.196 -0.331) 0.879 6.284 ( -2.481 1.657 -1.568) 3.371 6.296 ( 1.066 -3.073 -1.993) 3.815 6.393 ( 3.704 -0.589 3.515) 5.141 6.442 ( 2.574 -2.933 -0.939) 4.014 6.700 ( -3.199 1.169 1.079) 3.573 6.735 ( -0.445 -0.455 -1.871) 1.976 6.910 ( -2.460 0.570 0.516) 2.577 6.939 ( -1.106 0.135 -2.248) 2.509 6.998 ( 1.660 -1.670 1.528) 2.807 7.025 ( -0.453 -2.160 -0.377) 2.239 7.185 ( -1.391 -2.180 0.991) 2.769 7.204 ( 0.040 -2.738 -0.779) 2.847 7.407 ( -4.264 1.306 1.520) 4.711 7.430 ( -2.771 0.191 -0.070) 2.779 7.517 ( 3.855 2.207 0.249) 4.449 7.550 ( 2.799 0.992 -2.699) 4.013 7.986 ( -1.261 1.133 -0.171) 1.704 7.989 ( -1.113 1.859 -0.412) 2.205 8.364 ( 1.553 2.009 2.159) 3.333 8.398 ( 1.619 0.263 -0.805) 1.827 8.859 ( -5.144 2.154 2.149) 5.977 8.906 ( -3.516 0.819 -1.737) 4.006 8.979 ( 0.288 -2.029 0.427) 2.094 8.996 ( -0.902 -3.878 -1.118) 4.136 9.031 ( 0.001 -4.045 0.807) 4.125 9.048 ( -0.171 -4.585 -0.642) 4.633 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.29 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -2.738 6.020 1.103) 6.705 2.225 ( -2.074 4.583 -0.837) 5.100 2.426 ( -6.000 -2.347 2.417) 6.881 2.450 ( -5.608 -2.999 0.050) 6.360 2.516 ( 0.447 6.792 -0.935) 6.871 2.545 ( 0.822 7.593 -3.173) 8.270 2.657 ( -1.534 2.459 -0.207) 2.906 2.674 ( -2.020 1.577 -1.718) 3.085 2.800 ( 3.094 2.791 0.634) 4.215 2.818 ( 2.387 1.648 -0.830) 3.017 2.979 ( -0.264 1.481 5.329) 5.537 3.036 ( 0.900 0.680 -0.480) 1.226 3.096 ( -1.134 -2.374 2.064) 3.344 3.171 ( -4.899 3.227 -0.184) 5.869 3.180 ( -5.933 -2.659 0.514) 6.521 3.269 ( -2.649 -6.271 -6.246) 9.239 3.657 ( 7.764 -1.082 3.174) 8.457 3.749 ( 10.104 -5.095 -4.287) 12.101 4.100 ( -3.262 4.352 5.940) 8.054 4.158 ( -1.247 1.828 1.132) 2.485 4.344 ( 5.030 10.093 -0.289) 11.280 4.397 ( 4.707 8.406 -4.425) 10.602 4.634 ( -3.237 13.117 3.159) 13.875 4.696 ( -4.412 11.015 -2.238) 12.075 5.222 ( 2.882 4.858 4.524) 7.237 5.333 ( 2.052 2.649 -4.853) 5.898 5.506 ( 1.601 1.403 2.338) 3.162 5.574 ( 2.990 -0.311 -4.008) 5.010 5.703 ( 4.011 0.280 1.245) 4.210 5.727 ( 3.339 1.327 -0.542) 3.634 5.795 ( 0.338 0.398 1.560) 1.645 5.820 ( 0.534 -1.564 -0.533) 1.736 6.191 ( -4.859 0.277 1.431) 5.073 6.210 ( -4.734 -0.263 2.223) 5.237 6.223 ( -4.288 0.294 -1.549) 4.569 6.280 ( -3.522 -4.354 -3.070) 6.386 6.502 ( 6.736 -0.024 4.198) 7.937 6.530 ( 7.208 -1.272 2.708) 7.805 6.684 ( 2.185 2.241 0.218) 3.137 6.773 ( 3.934 -1.147 -5.504) 6.862 6.880 ( 0.086 1.662 1.001) 1.942 6.911 ( -1.664 1.441 -1.769) 2.824 7.017 ( -0.426 -3.247 0.188) 3.280 7.021 ( 0.703 -3.587 -0.058) 3.655 7.134 ( -3.463 -2.454 1.620) 4.543 7.180 ( -2.731 -4.025 -2.395) 5.422 7.300 ( -6.309 0.363 2.203) 6.693 7.345 ( -5.697 -1.555 -1.589) 6.115 7.617 ( 6.212 3.008 0.546) 6.924 7.642 ( 6.218 1.911 -1.685) 6.720 7.944 ( -3.244 2.513 1.057) 4.238 7.952 ( -2.751 2.859 0.433) 3.992 8.401 ( 2.348 2.669 1.899) 4.030 8.444 ( 3.034 0.382 -1.894) 3.598 8.739 ( -6.833 2.362 2.893) 7.787 8.802 ( -6.647 0.026 -2.459) 7.087 8.977 ( -0.276 -2.837 -0.032) 2.851 8.984 ( -0.466 -3.599 -0.749) 3.706 9.033 ( 0.175 -4.565 0.814) 4.640 9.044 ( -0.188 -4.877 -0.272) 4.889 ======================= Grid point 129 (52/56) ======================= q-point: ( 0.43 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 1.009 1.874 1.583) 2.653 2.208 ( -0.154 0.503 -0.427) 0.678 2.303 ( -4.313 -2.705 1.444) 5.292 2.331 ( -5.591 -3.021 -0.766) 6.401 2.552 ( 2.436 6.419 -0.098) 6.866 2.574 ( 1.333 5.497 -1.539) 5.861 2.618 ( -1.729 3.213 -1.117) 3.816 2.633 ( -2.139 2.723 -2.094) 4.046 2.880 ( 4.180 2.636 0.823) 5.010 2.889 ( 5.149 2.392 0.062) 5.678 2.969 ( -2.071 -0.749 4.607) 5.106 3.026 ( -5.127 0.245 -0.353) 5.145 3.031 ( -1.278 5.148 1.796) 5.600 3.065 ( -3.081 4.334 -0.213) 5.322 3.162 ( 2.312 -1.695 -1.786) 3.377 3.217 ( -2.935 -4.896 -5.500) 7.927 3.829 ( 9.300 1.495 5.262) 10.789 3.940 ( 8.179 -2.414 -3.927) 9.388 4.000 ( -6.069 2.232 5.374) 8.408 4.094 ( -5.544 -1.047 -2.267) 6.080 4.440 ( 4.581 9.721 0.784) 10.775 4.477 ( 2.575 9.589 -2.335) 10.199 4.569 ( -2.464 9.264 1.771) 9.748 4.604 ( -4.552 9.054 -1.323) 10.220 5.300 ( 4.503 6.395 2.627) 8.251 5.359 ( -0.535 6.098 -2.280) 6.532 5.520 ( 1.088 0.896 1.606) 2.137 5.568 ( -2.857 0.797 -2.442) 3.842 5.775 ( 2.917 0.639 0.542) 3.035 5.782 ( 2.117 0.764 0.167) 2.257 5.846 ( 3.717 0.982 0.945) 3.959 5.872 ( 2.346 -0.440 -1.109) 2.632 6.096 ( -2.878 -0.111 0.786) 2.985 6.110 ( -3.947 -0.805 0.343) 4.043 6.144 ( -2.743 -1.973 0.384) 3.401 6.181 ( -5.503 -4.205 -1.997) 7.208 6.642 ( 7.252 2.021 2.611) 7.968 6.680 ( 6.099 1.069 0.995) 6.271 6.748 ( 2.608 2.452 0.406) 3.603 6.791 ( -3.519 1.393 -1.228) 3.979 6.892 ( 1.469 0.948 1.888) 2.573 6.948 ( 5.857 -1.170 -1.942) 6.281 6.965 ( -4.611 -3.272 4.183) 7.033 7.055 ( -0.148 -4.993 -2.808) 5.730 7.090 ( -0.296 -1.705 -1.451) 2.258 7.110 ( -2.042 -3.263 -3.191) 5.000 7.191 ( -3.774 -3.371 0.617) 5.097 7.225 ( -6.019 -3.722 -2.166) 7.401 7.744 ( 6.563 3.709 1.463) 7.679 7.769 ( 6.445 2.748 -0.552) 7.028 7.861 ( -5.237 3.672 1.867) 6.663 7.880 ( -4.777 3.232 0.333) 5.778 8.458 ( 3.561 3.811 1.277) 5.370 8.499 ( 1.356 2.686 -2.491) 3.907 8.627 ( -3.023 0.007 2.599) 3.987 8.674 ( -5.901 -1.103 -1.669) 6.231 8.974 ( -0.040 -3.186 -0.336) 3.204 8.976 ( -0.309 -3.383 -0.612) 3.451 9.037 ( 0.213 -4.995 0.554) 5.030 9.041 ( -0.192 -5.090 0.176) 5.097 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 0.000 -1.223 -0.735) 1.427 2.426 ( 0.000 1.223 -0.735) 1.427 2.477 ( 0.000 -1.915 0.507) 1.981 2.477 ( 0.000 1.915 0.507) 1.981 2.665 ( 0.000 -1.368 -0.952) 1.667 2.665 ( 0.000 1.368 -0.952) 1.667 2.756 ( 0.000 -1.963 1.026) 2.216 2.756 ( 0.000 1.963 1.026) 2.216 2.777 ( 0.000 -0.929 0.427) 1.023 2.777 ( 0.000 0.929 0.427) 1.023 3.023 ( 0.000 -3.125 0.567) 3.176 3.023 ( 0.000 3.125 0.567) 3.176 3.043 ( 0.000 -5.951 -0.419) 5.966 3.043 ( 0.000 5.951 -0.419) 5.966 3.329 ( 0.000 -2.190 0.711) 2.303 3.329 ( 0.000 2.190 0.711) 2.303 3.448 ( 0.000 -1.151 -2.598) 2.841 3.448 ( 0.000 1.151 -2.598) 2.841 4.210 ( 0.000 -0.684 4.876) 4.924 4.210 ( 0.000 0.684 4.876) 4.924 4.363 ( 0.000 -0.876 -3.335) 3.448 4.363 ( 0.000 0.876 -3.335) 3.448 4.879 ( 0.000 -1.960 -0.061) 1.961 4.879 ( 0.000 1.960 -0.061) 1.961 5.231 ( 0.000 -0.788 4.907) 4.970 5.231 ( 0.000 0.788 4.907) 4.970 5.459 ( 0.000 -0.270 -6.887) 6.892 5.459 ( 0.000 0.270 -6.887) 6.892 5.635 ( 0.000 -1.245 -0.608) 1.385 5.635 ( 0.000 1.245 -0.608) 1.385 5.869 ( 0.000 -1.024 3.543) 3.688 5.869 ( 0.000 1.024 3.543) 3.688 6.197 ( 0.000 -2.079 -0.314) 2.102 6.197 ( 0.000 2.079 -0.314) 2.102 6.307 ( 0.000 -1.075 -1.795) 2.093 6.307 ( 0.000 1.075 -1.795) 2.093 6.372 ( 0.000 -1.106 0.457) 1.196 6.372 ( 0.000 1.106 0.457) 1.196 6.750 ( 0.000 -0.249 1.367) 1.389 6.750 ( 0.000 0.249 1.367) 1.389 6.942 ( 0.000 -0.082 1.062) 1.065 6.942 ( 0.000 0.082 1.062) 1.065 6.985 ( 0.000 -1.964 -1.037) 2.221 6.985 ( 0.000 1.964 -1.037) 2.221 7.176 ( 0.000 -0.172 -0.445) 0.477 7.176 ( 0.000 0.172 -0.445) 0.477 7.462 ( 0.000 -0.012 1.419) 1.420 7.462 ( 0.000 0.012 1.419) 1.419 7.516 ( 0.000 -1.505 -1.650) 2.233 7.516 ( 0.000 1.505 -1.650) 2.233 8.011 ( 0.000 -0.304 -0.815) 0.870 8.011 ( 0.000 0.304 -0.815) 0.870 8.376 ( 0.000 -0.883 0.878) 1.245 8.376 ( 0.000 0.883 0.878) 1.245 8.945 ( 0.000 -0.166 0.240) 0.292 8.945 ( 0.000 0.166 0.240) 0.292 8.959 ( 0.000 -0.815 -0.156) 0.829 8.959 ( 0.000 0.815 -0.156) 0.829 8.995 ( 0.000 -0.587 -0.169) 0.611 8.995 ( 0.000 0.587 -0.169) 0.611 ======================= Grid point 135 (54/56) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -2.101 -2.091 -0.300) 2.979 2.409 ( -2.101 2.091 -0.300) 2.979 2.430 ( -4.655 -2.378 0.357) 5.240 2.430 ( -4.655 2.378 0.357) 5.240 2.643 ( -1.774 -1.416 -1.265) 2.598 2.643 ( -1.774 1.416 -1.265) 2.598 2.725 ( -2.197 -0.911 0.084) 2.380 2.725 ( -2.197 0.911 0.084) 2.380 2.798 ( 1.619 -1.928 1.189) 2.784 2.798 ( 1.619 1.928 1.189) 2.784 3.023 ( -0.110 -3.757 -0.109) 3.760 3.023 ( -0.110 3.757 -0.109) 3.760 3.056 ( 1.260 -3.620 0.340) 3.848 3.056 ( 1.260 3.620 0.340) 3.848 3.303 ( -2.802 -2.166 0.036) 3.542 3.303 ( -2.802 2.166 0.036) 3.542 3.505 ( 5.952 -0.940 -1.788) 6.285 3.505 ( 5.952 0.940 -1.788) 6.285 4.203 ( -1.008 -0.796 4.056) 4.254 4.203 ( -1.008 0.796 4.056) 4.254 4.394 ( 3.086 -1.191 -2.750) 4.301 4.394 ( 3.086 1.191 -2.750) 4.301 4.865 ( -1.902 -2.004 0.149) 2.767 4.865 ( -1.902 2.004 0.149) 2.767 5.254 ( 2.405 -2.680 3.746) 5.196 5.254 ( 2.405 2.680 3.746) 5.196 5.480 ( 2.333 -1.387 -5.658) 6.275 5.480 ( 2.333 1.387 -5.658) 6.275 5.658 ( 2.444 -1.282 -0.354) 2.782 5.658 ( 2.444 1.282 -0.354) 2.782 5.847 ( -2.115 -0.676 2.775) 3.554 5.847 ( -2.115 0.676 2.775) 3.554 6.213 ( 1.063 -2.041 -0.254) 2.315 6.213 ( 1.063 2.041 -0.254) 2.315 6.301 ( -1.619 -0.329 -1.156) 2.017 6.301 ( -1.619 0.329 -1.156) 2.017 6.399 ( 3.401 -1.205 1.435) 3.883 6.399 ( 3.401 1.205 1.435) 3.883 6.722 ( -1.648 -0.891 -0.101) 1.876 6.722 ( -1.648 0.891 -0.101) 1.876 6.925 ( -1.247 -1.069 0.482) 1.712 6.925 ( -1.247 1.069 0.482) 1.712 6.992 ( 0.211 -0.992 -0.798) 1.291 6.992 ( 0.211 0.992 -0.798) 1.291 7.165 ( -1.336 -0.626 -0.136) 1.482 7.165 ( -1.336 0.626 -0.136) 1.482 7.426 ( -3.946 -0.554 0.874) 4.079 7.426 ( -3.946 0.554 0.874) 4.079 7.550 ( 3.839 -0.866 -1.177) 4.108 7.550 ( 3.839 0.866 -1.177) 4.108 8.005 ( -0.690 -0.329 -0.166) 0.782 8.005 ( -0.690 0.329 -0.166) 0.782 8.393 ( 1.665 -0.793 0.552) 1.925 8.393 ( 1.665 0.793 0.552) 1.925 8.900 ( -4.571 -1.588 -0.032) 4.839 8.900 ( -4.571 1.588 -0.032) 4.839 8.957 ( -0.021 -0.012 0.047) 0.053 8.957 ( -0.021 0.012 0.047) 0.053 8.990 ( -0.496 -0.625 -0.109) 0.805 8.990 ( -0.496 0.625 -0.109) 0.805 ======================= Grid point 137 (55/56) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( -5.951 -1.987 0.294) 6.280 2.317 ( -5.951 1.987 0.294) 6.280 2.339 ( -5.075 -3.477 0.174) 6.155 2.339 ( -5.075 3.477 0.174) 6.155 2.621 ( -0.198 -0.946 -1.631) 1.896 2.621 ( -0.198 0.946 -1.631) 1.896 2.686 ( -1.743 -0.606 -0.246) 1.862 2.686 ( -1.743 0.606 -0.246) 1.862 2.842 ( 2.997 -1.448 1.168) 3.527 2.842 ( 2.997 1.448 1.168) 3.527 3.014 ( -0.923 -4.584 -0.799) 4.744 3.014 ( -0.923 4.584 -0.799) 4.744 3.084 ( 1.499 -0.518 0.792) 1.773 3.084 ( 1.499 0.518 0.792) 1.773 3.231 ( -4.226 -1.396 0.020) 4.451 3.231 ( -4.226 1.396 0.020) 4.451 3.666 ( 10.209 -2.363 -1.108) 10.537 3.666 ( 10.209 2.363 -1.108) 10.537 4.161 ( -3.625 -1.472 2.387) 4.584 4.161 ( -3.625 1.472 2.387) 4.584 4.472 ( 4.661 -1.492 -1.419) 5.096 4.472 ( 4.661 1.492 -1.419) 5.096 4.795 ( -5.154 -1.747 0.243) 5.448 4.795 ( -5.154 1.747 0.243) 5.448 5.321 ( 4.423 -3.740 1.486) 5.980 5.321 ( 4.423 3.740 1.486) 5.980 5.537 ( 2.404 -2.379 -2.385) 4.138 5.537 ( 2.404 2.379 -2.385) 4.138 5.728 ( 4.631 -1.557 0.031) 4.885 5.728 ( 4.631 1.557 0.031) 4.885 5.805 ( -1.154 -0.593 0.905) 1.582 5.805 ( -1.154 0.593 0.905) 1.582 6.198 ( -3.294 -1.705 -0.307) 3.722 6.198 ( -3.294 1.705 -0.307) 3.722 6.229 ( -5.504 -0.855 -0.254) 5.575 6.229 ( -5.504 0.855 -0.254) 5.575 6.510 ( 7.787 -0.725 3.986) 8.778 6.510 ( 7.787 0.725 3.986) 8.778 6.735 ( 3.386 -2.411 -3.184) 5.236 6.735 ( 3.386 2.411 -3.184) 5.236 6.921 ( 1.130 -1.675 -0.394) 2.059 6.921 ( 1.130 1.675 -0.394) 2.059 6.972 ( -2.447 -0.722 0.222) 2.561 6.972 ( -2.447 0.722 0.222) 2.561 7.120 ( -3.178 -1.328 -0.781) 3.532 7.120 ( -3.178 1.328 -0.781) 3.532 7.317 ( -7.028 -1.168 0.368) 7.134 7.317 ( -7.028 1.168 0.368) 7.134 7.657 ( 6.732 -0.639 -0.410) 6.775 7.657 ( 6.732 0.639 -0.410) 6.775 7.977 ( -2.397 -0.402 0.911) 2.596 7.977 ( -2.397 0.402 0.911) 2.596 8.439 ( 3.168 -0.999 -0.053) 3.322 8.439 ( 3.168 0.999 -0.053) 3.322 8.781 ( -7.285 -1.703 -0.247) 7.485 8.781 ( -7.285 1.703 -0.247) 7.485 8.957 ( 0.035 -0.457 0.117) 0.473 8.957 ( 0.035 0.457 0.117) 0.473 8.978 ( -0.667 -0.725 0.007) 0.985 8.978 ( -0.667 0.725 0.007) 0.985 ======================= Grid point 139 (56/56) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -2.092 -1.044 0.243) 2.351 2.233 ( -2.092 1.044 0.243) 2.351 2.247 ( -3.399 -2.307 0.318) 4.120 2.247 ( -3.399 2.307 0.318) 4.120 2.632 ( 1.077 -0.647 -1.270) 1.787 2.632 ( 1.077 0.647 -1.270) 1.787 2.656 ( -1.394 -0.626 -0.685) 1.675 2.656 ( -1.394 0.626 -0.685) 1.675 2.911 ( 3.946 -0.651 0.539) 4.036 2.911 ( 3.946 0.651 0.539) 4.036 2.980 ( -2.797 -2.949 -0.432) 4.087 2.980 ( -2.797 2.949 -0.432) 4.087 3.113 ( 1.625 -1.693 0.514) 2.402 3.113 ( 1.625 1.693 0.514) 2.402 3.157 ( -3.091 -1.847 0.314) 3.615 3.157 ( -3.091 1.847 0.314) 3.615 3.874 ( 10.633 -2.969 -0.331) 11.044 3.874 ( 10.633 2.969 -0.331) 11.044 4.054 ( -7.528 -2.494 0.870) 7.978 4.054 ( -7.528 2.494 0.870) 7.978 4.568 ( 5.359 -1.479 -0.326) 5.569 4.568 ( 5.359 1.479 -0.326) 5.569 4.681 ( -6.196 -1.426 0.128) 6.360 4.681 ( -6.196 1.426 0.128) 6.360 5.420 ( 5.643 -3.522 0.265) 6.657 5.420 ( 5.643 3.522 0.265) 6.657 5.521 ( -3.992 -3.166 -0.145) 5.097 5.521 ( -3.992 3.166 -0.145) 5.097 5.823 ( 4.227 -2.746 -0.031) 5.041 5.823 ( 4.227 2.746 -0.031) 5.041 5.833 ( 2.831 -2.194 -0.307) 3.595 5.833 ( 2.831 2.194 -0.307) 3.595 6.110 ( -4.124 -0.733 0.096) 4.190 6.110 ( -4.124 0.733 0.096) 4.190 6.116 ( -4.850 -1.539 0.040) 5.088 6.116 ( -4.850 1.539 0.040) 5.088 6.678 ( 8.844 -1.155 3.826) 9.706 6.678 ( 8.844 1.155 3.826) 9.706 6.799 ( -0.678 -1.341 -1.569) 2.173 6.799 ( -0.678 1.341 -1.569) 2.173 6.915 ( 0.044 -0.993 -0.019) 0.994 6.915 ( 0.044 0.993 -0.019) 0.994 6.957 ( -0.090 -3.686 -1.410) 3.947 6.957 ( -0.090 3.686 -1.410) 3.947 7.073 ( 0.547 -0.815 -1.734) 1.993 7.073 ( 0.547 0.815 -1.734) 1.993 7.170 ( -7.498 -1.278 -0.231) 7.610 7.170 ( -7.498 1.278 -0.231) 7.610 7.792 ( 6.858 -0.660 0.574) 6.914 7.792 ( 6.858 0.660 0.574) 6.914 7.908 ( -4.849 -0.592 1.206) 5.031 7.908 ( -4.849 0.592 1.206) 5.031 8.518 ( 5.090 -1.400 -0.415) 5.295 8.518 ( 5.090 1.400 -0.415) 5.295 8.637 ( -7.127 -1.630 -0.434) 7.323 8.637 ( -7.127 1.630 -0.434) 7.323 8.960 ( 0.208 -0.733 0.153) 0.777 8.960 ( 0.208 0.733 0.153) 0.777 8.966 ( -0.486 -0.794 0.117) 0.938 8.966 ( -0.486 0.794 0.117) 0.938 =================== 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 3/15120 10.0 1033.925 802.845 792.569 0.000 0.000 -0.000 3/15120 20.0 269.994 313.476 245.449 0.000 0.000 -0.000 3/15120 30.0 103.210 128.029 90.144 0.000 0.000 -0.000 3/15120 40.0 54.227 71.045 45.291 0.000 0.000 -0.000 3/15120 50.0 34.054 46.580 27.394 0.000 0.000 -0.000 3/15120 60.0 23.825 33.578 18.642 0.000 0.000 -0.000 3/15120 70.0 17.938 25.788 13.760 0.000 0.000 -0.000 3/15120 80.0 14.238 20.740 10.766 0.000 0.000 -0.000 3/15120 90.0 11.753 17.271 8.793 0.000 0.000 -0.000 3/15120 100.0 9.992 14.772 7.415 0.000 0.000 -0.000 3/15120 110.0 8.690 12.900 6.407 0.000 0.000 -0.000 3/15120 120.0 7.692 11.452 5.643 0.000 0.000 -0.000 3/15120 130.0 6.905 10.301 5.044 0.000 0.000 -0.000 3/15120 140.0 6.269 9.367 4.564 0.000 0.000 -0.000 3/15120 150.0 5.744 8.592 4.170 0.000 0.000 -0.000 3/15120 160.0 5.304 7.941 3.841 0.000 0.000 -0.000 3/15120 170.0 4.930 7.385 3.562 0.000 0.000 -0.000 3/15120 180.0 4.607 6.904 3.323 0.000 0.000 -0.000 3/15120 190.0 4.325 6.485 3.115 0.000 0.000 -0.000 3/15120 200.0 4.077 6.115 2.933 0.000 0.000 -0.000 3/15120 210.0 3.858 5.787 2.771 0.000 0.000 -0.000 3/15120 220.0 3.662 5.494 2.627 0.000 0.000 -0.000 3/15120 230.0 3.485 5.230 2.498 0.000 0.000 -0.000 3/15120 240.0 3.325 4.992 2.382 0.000 0.000 -0.000 3/15120 250.0 3.180 4.774 2.276 0.000 0.000 -0.000 3/15120 260.0 3.048 4.576 2.180 0.000 0.000 -0.000 3/15120 270.0 2.926 4.394 2.092 0.000 0.000 -0.000 3/15120 280.0 2.814 4.226 2.011 0.000 0.000 -0.000 3/15120 290.0 2.711 4.071 1.936 0.000 0.000 -0.000 3/15120 300.0 2.615 3.927 1.866 0.000 0.000 -0.000 3/15120 310.0 2.526 3.794 1.802 0.000 0.000 -0.000 3/15120 320.0 2.443 3.669 1.742 0.000 0.000 -0.000 3/15120 330.0 2.365 3.553 1.686 0.000 0.000 -0.000 3/15120 340.0 2.292 3.444 1.634 0.000 0.000 -0.000 3/15120 350.0 2.224 3.341 1.584 0.000 0.000 -0.000 3/15120 360.0 2.160 3.245 1.538 0.000 0.000 -0.000 3/15120 370.0 2.099 3.154 1.495 0.000 0.000 -0.000 3/15120 380.0 2.042 3.068 1.453 0.000 0.000 -0.000 3/15120 390.0 1.988 2.987 1.415 0.000 0.000 -0.000 3/15120 400.0 1.936 2.910 1.378 0.000 0.000 -0.000 3/15120 410.0 1.888 2.837 1.343 0.000 0.000 -0.000 3/15120 420.0 1.842 2.767 1.310 0.000 0.000 -0.000 3/15120 430.0 1.798 2.701 1.278 0.000 0.000 -0.000 3/15120 440.0 1.756 2.639 1.248 0.000 0.000 -0.000 3/15120 450.0 1.716 2.579 1.220 0.000 0.000 -0.000 3/15120 460.0 1.678 2.521 1.192 0.000 0.000 -0.000 3/15120 470.0 1.641 2.467 1.166 0.000 0.000 -0.000 3/15120 480.0 1.606 2.414 1.141 0.000 0.000 -0.000 3/15120 490.0 1.573 2.364 1.117 0.000 0.000 -0.000 3/15120 500.0 1.541 2.316 1.095 0.000 0.000 -0.000 3/15120 510.0 1.510 2.270 1.073 0.000 0.000 -0.000 3/15120 520.0 1.480 2.225 1.051 0.000 0.000 -0.000 3/15120 530.0 1.452 2.183 1.031 0.000 0.000 -0.000 3/15120 540.0 1.425 2.142 1.012 0.000 0.000 -0.000 3/15120 550.0 1.398 2.102 0.993 0.000 0.000 -0.000 3/15120 560.0 1.373 2.064 0.975 0.000 0.000 -0.000 3/15120 570.0 1.349 2.028 0.957 0.000 0.000 -0.000 3/15120 580.0 1.325 1.992 0.941 0.000 0.000 -0.000 3/15120 590.0 1.302 1.958 0.924 0.000 0.000 -0.000 3/15120 600.0 1.280 1.925 0.909 0.000 0.000 -0.000 3/15120 610.0 1.259 1.893 0.894 0.000 0.000 -0.000 3/15120 620.0 1.239 1.862 0.879 0.000 0.000 -0.000 3/15120 630.0 1.219 1.833 0.865 0.000 0.000 -0.000 3/15120 640.0 1.200 1.804 0.851 0.000 0.000 -0.000 3/15120 650.0 1.181 1.776 0.838 0.000 0.000 -0.000 3/15120 660.0 1.163 1.749 0.825 0.000 0.000 -0.000 3/15120 670.0 1.145 1.722 0.813 0.000 0.000 -0.000 3/15120 680.0 1.128 1.697 0.800 0.000 0.000 -0.000 3/15120 690.0 1.112 1.672 0.789 0.000 0.000 -0.000 3/15120 700.0 1.096 1.648 0.777 0.000 0.000 -0.000 3/15120 710.0 1.080 1.625 0.766 0.000 0.000 -0.000 3/15120 720.0 1.065 1.602 0.756 0.000 0.000 -0.000 3/15120 730.0 1.051 1.580 0.745 0.000 0.000 -0.000 3/15120 740.0 1.036 1.558 0.735 0.000 0.000 -0.000 3/15120 750.0 1.022 1.537 0.725 0.000 0.000 -0.000 3/15120 760.0 1.009 1.517 0.715 0.000 0.000 -0.000 3/15120 770.0 0.996 1.497 0.706 0.000 0.000 -0.000 3/15120 780.0 0.983 1.478 0.697 0.000 0.000 -0.000 3/15120 790.0 0.970 1.459 0.688 0.000 0.000 -0.000 3/15120 800.0 0.958 1.441 0.679 0.000 0.000 -0.000 3/15120 810.0 0.946 1.423 0.671 0.000 0.000 -0.000 3/15120 820.0 0.935 1.406 0.663 0.000 0.000 -0.000 3/15120 830.0 0.923 1.389 0.655 0.000 0.000 -0.000 3/15120 840.0 0.912 1.372 0.647 0.000 0.000 -0.000 3/15120 850.0 0.901 1.356 0.639 0.000 0.000 -0.000 3/15120 860.0 0.891 1.340 0.632 0.000 0.000 -0.000 3/15120 870.0 0.881 1.325 0.624 0.000 0.000 -0.000 3/15120 880.0 0.871 1.310 0.617 0.000 0.000 -0.000 3/15120 890.0 0.861 1.295 0.610 0.000 0.000 -0.000 3/15120 900.0 0.851 1.280 0.603 0.000 0.000 -0.000 3/15120 910.0 0.842 1.266 0.597 0.000 0.000 -0.000 3/15120 920.0 0.833 1.252 0.590 0.000 0.000 -0.000 3/15120 930.0 0.824 1.239 0.584 0.000 0.000 -0.000 3/15120 940.0 0.815 1.226 0.578 0.000 0.000 -0.000 3/15120 950.0 0.806 1.213 0.571 0.000 0.000 -0.000 3/15120 960.0 0.798 1.200 0.565 0.000 0.000 -0.000 3/15120 970.0 0.790 1.188 0.560 0.000 0.000 -0.000 3/15120 980.0 0.781 1.176 0.554 0.000 0.000 -0.000 3/15120 990.0 0.774 1.164 0.548 0.000 0.000 -0.000 3/15120 1000.0 0.766 1.152 0.543 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m7123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:33:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|