----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:30:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.465528929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.044662379999999 Atomic positions (fractional): *1 B 0.06360141566801 0.25000000000000 0.68891449199880 10.811 2 B 0.56360141566801 0.25000000000000 0.81108550800120 10.811 3 B 0.43639858433199 0.75000000000000 0.18891449199880 10.811 4 B 0.93639858433199 0.75000000000000 0.31108550800120 10.811 *5 F 0.42177191751701 0.53948582859004 0.30558331985658 18.998 6 F 0.92177191751701 0.96051417140996 0.19441668014342 18.998 7 F 0.07822808248299 0.46051417140996 0.80558331985658 18.998 8 F 0.57822808248299 0.03948582859004 0.69441668014342 18.998 *9 F 0.91858683866165 0.25000000000000 0.60158123677863 18.998 10 F 0.08141316133835 0.75000000000000 0.39841876322136 18.998 11 F 0.58141316133835 0.75000000000000 0.10158123677863 18.998 12 F 0.41858683866165 0.25000000000000 0.89841876322137 18.998 *13 F 0.18268601640645 0.25000000000000 0.55324242156011 18.998 14 F 0.81731398359355 0.75000000000000 0.44675757843989 18.998 15 F 0.31731398359355 0.75000000000000 0.05324242156011 18.998 16 F 0.68268601640645 0.25000000000000 0.94675757843989 18.998 17 F 0.07822808248299 0.03948582859004 0.80558331985658 18.998 18 F 0.92177191751701 0.53948582859004 0.19441668014342 18.998 19 F 0.42177191751701 0.96051417140996 0.30558331985658 18.998 20 F 0.57822808248299 0.46051417140996 0.69441668014342 18.998 *21 K 0.68378808970306 0.25000000000000 0.34079317260927 39.098 22 K 0.31621191029694 0.75000000000000 0.65920682739073 39.098 23 K 0.81621191029694 0.75000000000000 0.84079317260927 39.098 24 K 0.18378808970306 0.25000000000000 0.15920682739073 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.465528929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.044662379999999 Atomic positions (fractional): *1 B 0.06360141566801 0.25000000000000 0.68891449199880 10.811 > 1 2 B 0.56360141566801 0.25000000000000 0.81108550800120 10.811 > 2 3 B 0.43639858433199 0.75000000000000 0.18891449199880 10.811 > 3 4 B 0.93639858433199 0.75000000000000 0.31108550800120 10.811 > 4 *5 F 0.42177191751701 0.53948582859004 0.30558331985658 18.998 > 5 6 F 0.92177191751701 0.96051417140996 0.19441668014342 18.998 > 6 7 F 0.07822808248299 0.46051417140996 0.80558331985658 18.998 > 7 8 F 0.57822808248299 0.03948582859004 0.69441668014342 18.998 > 8 *9 F 0.91858683866165 0.25000000000000 0.60158123677863 18.998 > 9 10 F 0.08141316133835 0.75000000000000 0.39841876322136 18.998 > 10 11 F 0.58141316133835 0.75000000000000 0.10158123677863 18.998 > 11 12 F 0.41858683866165 0.25000000000000 0.89841876322137 18.998 > 12 *13 F 0.18268601640645 0.25000000000000 0.55324242156011 18.998 > 13 14 F 0.81731398359355 0.75000000000000 0.44675757843989 18.998 > 14 15 F 0.31731398359355 0.75000000000000 0.05324242156011 18.998 > 15 16 F 0.68268601640645 0.25000000000000 0.94675757843989 18.998 > 16 17 F 0.07822808248299 0.03948582859004 0.80558331985658 18.998 > 17 18 F 0.92177191751701 0.53948582859004 0.19441668014342 18.998 > 18 19 F 0.42177191751701 0.96051417140996 0.30558331985658 18.998 > 19 20 F 0.57822808248299 0.46051417140996 0.69441668014342 18.998 > 20 *21 K 0.68378808970306 0.25000000000000 0.34079317260927 39.098 > 21 22 K 0.31621191029694 0.75000000000000 0.65920682739073 39.098 > 22 23 K 0.81621191029694 0.75000000000000 0.84079317260927 39.098 > 23 24 K 0.18378808970306 0.25000000000000 0.15920682739073 39.098 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.931057859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.089324759999998 Atomic positions (fractional): *1 B 0.06360141566801 0.12500000000000 0.34445724599940 10.811 > 1 2 B 0.06360141566801 0.62500000000000 0.34445724599940 10.811 > 1 3 B 0.06360141566801 0.12500000000000 0.84445724599940 10.811 > 1 4 B 0.06360141566801 0.62500000000000 0.84445724599940 10.811 > 1 5 B 0.56360141566801 0.12500000000000 0.40554275400060 10.811 > 2 6 B 0.56360141566801 0.62500000000000 0.40554275400060 10.811 > 2 7 B 0.56360141566801 0.12500000000000 0.90554275400060 10.811 > 2 8 B 0.56360141566801 0.62500000000000 0.90554275400060 10.811 > 2 9 B 0.43639858433199 0.37500000000000 0.09445724599940 10.811 > 3 10 B 0.43639858433199 0.87500000000000 0.09445724599940 10.811 > 3 11 B 0.43639858433199 0.37500000000000 0.59445724599940 10.811 > 3 12 B 0.43639858433199 0.87500000000000 0.59445724599940 10.811 > 3 13 B 0.93639858433199 0.37500000000000 0.15554275400060 10.811 > 4 14 B 0.93639858433199 0.87500000000000 0.15554275400060 10.811 > 4 15 B 0.93639858433199 0.37500000000000 0.65554275400060 10.811 > 4 16 B 0.93639858433199 0.87500000000000 0.65554275400060 10.811 > 4 *17 F 0.42177191751701 0.26974291429502 0.15279165992829 18.998 > 5 18 F 0.42177191751701 0.76974291429502 0.15279165992829 18.998 > 5 19 F 0.42177191751701 0.26974291429502 0.65279165992829 18.998 > 5 20 F 0.42177191751701 0.76974291429502 0.65279165992829 18.998 > 5 21 F 0.92177191751701 0.48025708570498 0.09720834007171 18.998 > 6 22 F 0.92177191751701 0.98025708570498 0.09720834007171 18.998 > 6 23 F 0.92177191751701 0.48025708570498 0.59720834007171 18.998 > 6 24 F 0.92177191751701 0.98025708570498 0.59720834007171 18.998 > 6 25 F 0.07822808248299 0.23025708570498 0.40279165992829 18.998 > 7 26 F 0.07822808248299 0.73025708570498 0.40279165992829 18.998 > 7 27 F 0.07822808248299 0.23025708570498 0.90279165992829 18.998 > 7 28 F 0.07822808248299 0.73025708570498 0.90279165992829 18.998 > 7 29 F 0.57822808248299 0.01974291429502 0.34720834007171 18.998 > 8 30 F 0.57822808248299 0.51974291429502 0.34720834007171 18.998 > 8 31 F 0.57822808248299 0.01974291429502 0.84720834007171 18.998 > 8 32 F 0.57822808248299 0.51974291429502 0.84720834007171 18.998 > 8 *33 F 0.91858683866165 0.12500000000000 0.30079061838932 18.998 > 9 34 F 0.91858683866165 0.62500000000000 0.30079061838932 18.998 > 9 35 F 0.91858683866165 0.12500000000000 0.80079061838932 18.998 > 9 36 F 0.91858683866165 0.62500000000000 0.80079061838932 18.998 > 9 37 F 0.08141316133835 0.37500000000000 0.19920938161068 18.998 > 10 38 F 0.08141316133835 0.87500000000000 0.19920938161068 18.998 > 10 39 F 0.08141316133835 0.37500000000000 0.69920938161068 18.998 > 10 40 F 0.08141316133835 0.87500000000000 0.69920938161068 18.998 > 10 41 F 0.58141316133835 0.37500000000000 0.05079061838932 18.998 > 11 42 F 0.58141316133835 0.87500000000000 0.05079061838932 18.998 > 11 43 F 0.58141316133835 0.37500000000000 0.55079061838932 18.998 > 11 44 F 0.58141316133835 0.87500000000000 0.55079061838932 18.998 > 11 45 F 0.41858683866165 0.12500000000000 0.44920938161068 18.998 > 12 46 F 0.41858683866165 0.62500000000000 0.44920938161068 18.998 > 12 47 F 0.41858683866165 0.12500000000000 0.94920938161068 18.998 > 12 48 F 0.41858683866165 0.62500000000000 0.94920938161068 18.998 > 12 *49 F 0.18268601640645 0.12500000000000 0.27662121078006 18.998 > 13 50 F 0.18268601640645 0.62500000000000 0.27662121078006 18.998 > 13 51 F 0.18268601640645 0.12500000000000 0.77662121078006 18.998 > 13 52 F 0.18268601640645 0.62500000000000 0.77662121078006 18.998 > 13 53 F 0.81731398359355 0.37500000000000 0.22337878921994 18.998 > 14 54 F 0.81731398359355 0.87500000000000 0.22337878921994 18.998 > 14 55 F 0.81731398359355 0.37500000000000 0.72337878921994 18.998 > 14 56 F 0.81731398359355 0.87500000000000 0.72337878921994 18.998 > 14 57 F 0.31731398359355 0.37500000000000 0.02662121078006 18.998 > 15 58 F 0.31731398359355 0.87500000000000 0.02662121078006 18.998 > 15 59 F 0.31731398359355 0.37500000000000 0.52662121078006 18.998 > 15 60 F 0.31731398359355 0.87500000000000 0.52662121078006 18.998 > 15 61 F 0.68268601640645 0.12500000000000 0.47337878921994 18.998 > 16 62 F 0.68268601640645 0.62500000000000 0.47337878921994 18.998 > 16 63 F 0.68268601640645 0.12500000000000 0.97337878921994 18.998 > 16 64 F 0.68268601640645 0.62500000000000 0.97337878921994 18.998 > 16 65 F 0.07822808248299 0.01974291429502 0.40279165992829 18.998 > 17 66 F 0.07822808248299 0.51974291429502 0.40279165992829 18.998 > 17 67 F 0.07822808248299 0.01974291429502 0.90279165992829 18.998 > 17 68 F 0.07822808248299 0.51974291429502 0.90279165992829 18.998 > 17 69 F 0.92177191751701 0.26974291429502 0.09720834007171 18.998 > 18 70 F 0.92177191751701 0.76974291429502 0.09720834007171 18.998 > 18 71 F 0.92177191751701 0.26974291429502 0.59720834007171 18.998 > 18 72 F 0.92177191751701 0.76974291429502 0.59720834007171 18.998 > 18 73 F 0.42177191751701 0.48025708570498 0.15279165992829 18.998 > 19 74 F 0.42177191751701 0.98025708570498 0.15279165992829 18.998 > 19 75 F 0.42177191751701 0.48025708570498 0.65279165992829 18.998 > 19 76 F 0.42177191751701 0.98025708570498 0.65279165992829 18.998 > 19 77 F 0.57822808248299 0.23025708570498 0.34720834007171 18.998 > 20 78 F 0.57822808248299 0.73025708570498 0.34720834007171 18.998 > 20 79 F 0.57822808248299 0.23025708570498 0.84720834007171 18.998 > 20 80 F 0.57822808248299 0.73025708570498 0.84720834007171 18.998 > 20 *81 K 0.68378808970306 0.12500000000000 0.17039658630463 39.098 > 21 82 K 0.68378808970306 0.62500000000000 0.17039658630463 39.098 > 21 83 K 0.68378808970306 0.12500000000000 0.67039658630463 39.098 > 21 84 K 0.68378808970306 0.62500000000000 0.67039658630463 39.098 > 21 85 K 0.31621191029694 0.37500000000000 0.32960341369537 39.098 > 22 86 K 0.31621191029694 0.87500000000000 0.32960341369537 39.098 > 22 87 K 0.31621191029694 0.37500000000000 0.82960341369537 39.098 > 22 88 K 0.31621191029694 0.87500000000000 0.82960341369537 39.098 > 22 89 K 0.81621191029694 0.37500000000000 0.42039658630463 39.098 > 23 90 K 0.81621191029694 0.87500000000000 0.42039658630463 39.098 > 23 91 K 0.81621191029694 0.37500000000000 0.92039658630463 39.098 > 23 92 K 0.81621191029694 0.87500000000000 0.92039658630463 39.098 > 23 93 K 0.18378808970306 0.12500000000000 0.07960341369537 39.098 > 24 94 K 0.18378808970306 0.62500000000000 0.07960341369537 39.098 > 24 95 K 0.18378808970306 0.12500000000000 0.57960341369537 39.098 > 24 96 K 0.18378808970306 0.62500000000000 0.57960341369537 39.098 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8487498 0.0000000 0.0000000 0.0000000 1.8419042 0.0000000 0.0000000 0.0000000 1.8433174 -------------------------- Born effective charges -------------------------- 1 B 2.2025022 0.0000000 0.0559707 0.0000000 2.2108200 0.0000000 0.0100785 0.0000000 2.1773992 2 B 2.2025022 0.0000000 -0.0559707 0.0000000 2.2108200 0.0000000 -0.0100785 0.0000000 2.1773992 3 B 2.2025022 0.0000000 -0.0559707 0.0000000 2.2108200 0.0000000 -0.0100785 0.0000000 2.1773992 4 B 2.2025022 0.0000000 0.0559707 0.0000000 2.2108200 0.0000000 0.0100785 0.0000000 2.1773992 5 F -0.6593570 -0.0380458 0.0438013 -0.0314623 -1.0746685 0.2961594 0.0273824 0.2914349 -0.8440373 6 F -0.6593570 0.0380458 -0.0438013 0.0314623 -1.0746685 0.2961594 -0.0273824 0.2914349 -0.8440373 7 F -0.6593570 -0.0380458 -0.0438013 -0.0314623 -1.0746685 -0.2961594 -0.0273824 -0.2914349 -0.8440373 8 F -0.6593570 0.0380458 0.0438013 0.0314623 -1.0746685 -0.2961594 0.0273824 -0.2914349 -0.8440373 9 F -1.1737521 0.0000000 -0.3043376 0.0000000 -0.5992692 0.0000000 -0.3008651 0.0000000 -0.7341029 10 F -1.1737521 0.0000000 -0.3043376 0.0000000 -0.5992692 0.0000000 -0.3008651 0.0000000 -0.7341029 11 F -1.1737521 0.0000000 0.3043376 0.0000000 -0.5992692 0.0000000 0.3008651 0.0000000 -0.7341029 12 F -1.1737521 0.0000000 0.3043376 0.0000000 -0.5992692 0.0000000 0.3008651 0.0000000 -0.7341029 13 F -0.9233896 0.0000000 0.3156447 0.0000000 -0.6350713 0.0000000 0.3337853 0.0000000 -0.9587360 14 F -0.9233896 0.0000000 0.3156447 0.0000000 -0.6350713 0.0000000 0.3337853 0.0000000 -0.9587360 15 F -0.9233896 0.0000000 -0.3156447 0.0000000 -0.6350713 0.0000000 -0.3337853 0.0000000 -0.9587360 16 F -0.9233896 0.0000000 -0.3156447 0.0000000 -0.6350713 0.0000000 -0.3337853 0.0000000 -0.9587360 17 F -0.6593570 0.0380458 -0.0438013 0.0314623 -1.0746685 0.2961594 -0.0273824 0.2914349 -0.8440373 18 F -0.6593570 -0.0380458 -0.0438013 -0.0314623 -1.0746685 -0.2961594 -0.0273824 -0.2914349 -0.8440373 19 F -0.6593570 0.0380458 0.0438013 0.0314623 -1.0746685 -0.2961594 0.0273824 -0.2914349 -0.8440373 20 F -0.6593570 -0.0380458 0.0438013 -0.0314623 -1.0746685 0.2961594 0.0273824 0.2914349 -0.8440373 21 K 1.2133535 0.0000000 0.0464012 0.0000000 1.1728575 0.0000000 0.0394146 0.0000000 1.2035142 22 K 1.2133535 0.0000000 0.0464012 0.0000000 1.1728575 0.0000000 0.0394146 0.0000000 1.2035142 23 K 1.2133535 0.0000000 -0.0464012 0.0000000 1.1728575 0.0000000 -0.0394146 0.0000000 1.2035142 24 K 1.2133535 0.0000000 -0.0464012 0.0000000 1.1728575 0.0000000 -0.0394146 0.0000000 1.2035142 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 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: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.582 Solver_block: 200 / 400 - Time: 1.582 Solver_block: 300 / 400 - Time: 1.582 Solver_block: 400 / 400 - Time: 1.584 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.358 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 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: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:31:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:31:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.465528929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.044662379999999 Atomic positions (fractional): 1 B 0.06360141566801 0.25000000000000 0.68891449199880 10.811 2 B 0.56360141566801 0.25000000000000 0.81108550800120 10.811 3 B 0.43639858433199 0.75000000000000 0.18891449199880 10.811 4 B 0.93639858433199 0.75000000000000 0.31108550800120 10.811 5 F 0.42177191751701 0.53948582859004 0.30558331985658 18.998 6 F 0.92177191751701 0.96051417140996 0.19441668014342 18.998 7 F 0.07822808248299 0.46051417140996 0.80558331985658 18.998 8 F 0.57822808248299 0.03948582859004 0.69441668014342 18.998 9 F 0.91858683866165 0.25000000000000 0.60158123677863 18.998 10 F 0.08141316133835 0.75000000000000 0.39841876322136 18.998 11 F 0.58141316133835 0.75000000000000 0.10158123677863 18.998 12 F 0.41858683866165 0.25000000000000 0.89841876322137 18.998 13 F 0.18268601640645 0.25000000000000 0.55324242156011 18.998 14 F 0.81731398359355 0.75000000000000 0.44675757843989 18.998 15 F 0.31731398359355 0.75000000000000 0.05324242156011 18.998 16 F 0.68268601640645 0.25000000000000 0.94675757843989 18.998 17 F 0.07822808248299 0.03948582859004 0.80558331985658 18.998 18 F 0.92177191751701 0.53948582859004 0.19441668014342 18.998 19 F 0.42177191751701 0.96051417140996 0.30558331985658 18.998 20 F 0.57822808248299 0.46051417140996 0.69441668014342 18.998 21 K 0.68378808970306 0.25000000000000 0.34079317260927 39.098 22 K 0.31621191029694 0.75000000000000 0.65920682739073 39.098 23 K 0.81621191029694 0.75000000000000 0.84079317260927 39.098 24 K 0.18378808970306 0.25000000000000 0.15920682739073 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.931057859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.089324759999998 Atomic positions (fractional): 1 B 0.06360141566801 0.12500000000000 0.34445724599940 10.811 > 1 2 B 0.06360141566801 0.62500000000000 0.34445724599940 10.811 > 1 3 B 0.06360141566801 0.12500000000000 0.84445724599940 10.811 > 1 4 B 0.06360141566801 0.62500000000000 0.84445724599940 10.811 > 1 5 B 0.56360141566801 0.12500000000000 0.40554275400060 10.811 > 5 6 B 0.56360141566801 0.62500000000000 0.40554275400060 10.811 > 5 7 B 0.56360141566801 0.12500000000000 0.90554275400060 10.811 > 5 8 B 0.56360141566801 0.62500000000000 0.90554275400060 10.811 > 5 9 B 0.43639858433199 0.37500000000000 0.09445724599940 10.811 > 9 10 B 0.43639858433199 0.87500000000000 0.09445724599940 10.811 > 9 11 B 0.43639858433199 0.37500000000000 0.59445724599940 10.811 > 9 12 B 0.43639858433199 0.87500000000000 0.59445724599940 10.811 > 9 13 B 0.93639858433199 0.37500000000000 0.15554275400060 10.811 > 13 14 B 0.93639858433199 0.87500000000000 0.15554275400060 10.811 > 13 15 B 0.93639858433199 0.37500000000000 0.65554275400060 10.811 > 13 16 B 0.93639858433199 0.87500000000000 0.65554275400060 10.811 > 13 17 F 0.42177191751701 0.26974291429502 0.15279165992829 18.998 > 17 18 F 0.42177191751701 0.76974291429502 0.15279165992829 18.998 > 17 19 F 0.42177191751701 0.26974291429502 0.65279165992829 18.998 > 17 20 F 0.42177191751701 0.76974291429502 0.65279165992829 18.998 > 17 21 F 0.92177191751701 0.48025708570498 0.09720834007171 18.998 > 21 22 F 0.92177191751701 0.98025708570498 0.09720834007171 18.998 > 21 23 F 0.92177191751701 0.48025708570498 0.59720834007171 18.998 > 21 24 F 0.92177191751701 0.98025708570498 0.59720834007171 18.998 > 21 25 F 0.07822808248299 0.23025708570498 0.40279165992829 18.998 > 25 26 F 0.07822808248299 0.73025708570498 0.40279165992829 18.998 > 25 27 F 0.07822808248299 0.23025708570498 0.90279165992829 18.998 > 25 28 F 0.07822808248299 0.73025708570498 0.90279165992829 18.998 > 25 29 F 0.57822808248299 0.01974291429502 0.34720834007171 18.998 > 29 30 F 0.57822808248299 0.51974291429502 0.34720834007171 18.998 > 29 31 F 0.57822808248299 0.01974291429502 0.84720834007171 18.998 > 29 32 F 0.57822808248299 0.51974291429502 0.84720834007171 18.998 > 29 33 F 0.91858683866165 0.12500000000000 0.30079061838932 18.998 > 33 34 F 0.91858683866165 0.62500000000000 0.30079061838932 18.998 > 33 35 F 0.91858683866165 0.12500000000000 0.80079061838932 18.998 > 33 36 F 0.91858683866165 0.62500000000000 0.80079061838932 18.998 > 33 37 F 0.08141316133835 0.37500000000000 0.19920938161068 18.998 > 37 38 F 0.08141316133835 0.87500000000000 0.19920938161068 18.998 > 37 39 F 0.08141316133835 0.37500000000000 0.69920938161068 18.998 > 37 40 F 0.08141316133835 0.87500000000000 0.69920938161068 18.998 > 37 41 F 0.58141316133835 0.37500000000000 0.05079061838932 18.998 > 41 42 F 0.58141316133835 0.87500000000000 0.05079061838932 18.998 > 41 43 F 0.58141316133835 0.37500000000000 0.55079061838932 18.998 > 41 44 F 0.58141316133835 0.87500000000000 0.55079061838932 18.998 > 41 45 F 0.41858683866165 0.12500000000000 0.44920938161068 18.998 > 45 46 F 0.41858683866165 0.62500000000000 0.44920938161068 18.998 > 45 47 F 0.41858683866165 0.12500000000000 0.94920938161068 18.998 > 45 48 F 0.41858683866165 0.62500000000000 0.94920938161068 18.998 > 45 49 F 0.18268601640645 0.12500000000000 0.27662121078006 18.998 > 49 50 F 0.18268601640645 0.62500000000000 0.27662121078006 18.998 > 49 51 F 0.18268601640645 0.12500000000000 0.77662121078006 18.998 > 49 52 F 0.18268601640645 0.62500000000000 0.77662121078006 18.998 > 49 53 F 0.81731398359355 0.37500000000000 0.22337878921994 18.998 > 53 54 F 0.81731398359355 0.87500000000000 0.22337878921994 18.998 > 53 55 F 0.81731398359355 0.37500000000000 0.72337878921994 18.998 > 53 56 F 0.81731398359355 0.87500000000000 0.72337878921994 18.998 > 53 57 F 0.31731398359355 0.37500000000000 0.02662121078006 18.998 > 57 58 F 0.31731398359355 0.87500000000000 0.02662121078006 18.998 > 57 59 F 0.31731398359355 0.37500000000000 0.52662121078006 18.998 > 57 60 F 0.31731398359355 0.87500000000000 0.52662121078006 18.998 > 57 61 F 0.68268601640645 0.12500000000000 0.47337878921994 18.998 > 61 62 F 0.68268601640645 0.62500000000000 0.47337878921994 18.998 > 61 63 F 0.68268601640645 0.12500000000000 0.97337878921994 18.998 > 61 64 F 0.68268601640645 0.62500000000000 0.97337878921994 18.998 > 61 65 F 0.07822808248299 0.01974291429502 0.40279165992829 18.998 > 65 66 F 0.07822808248299 0.51974291429502 0.40279165992829 18.998 > 65 67 F 0.07822808248299 0.01974291429502 0.90279165992829 18.998 > 65 68 F 0.07822808248299 0.51974291429502 0.90279165992829 18.998 > 65 69 F 0.92177191751701 0.26974291429502 0.09720834007171 18.998 > 69 70 F 0.92177191751701 0.76974291429502 0.09720834007171 18.998 > 69 71 F 0.92177191751701 0.26974291429502 0.59720834007171 18.998 > 69 72 F 0.92177191751701 0.76974291429502 0.59720834007171 18.998 > 69 73 F 0.42177191751701 0.48025708570498 0.15279165992829 18.998 > 73 74 F 0.42177191751701 0.98025708570498 0.15279165992829 18.998 > 73 75 F 0.42177191751701 0.48025708570498 0.65279165992829 18.998 > 73 76 F 0.42177191751701 0.98025708570498 0.65279165992829 18.998 > 73 77 F 0.57822808248299 0.23025708570498 0.34720834007171 18.998 > 77 78 F 0.57822808248299 0.73025708570498 0.34720834007171 18.998 > 77 79 F 0.57822808248299 0.23025708570498 0.84720834007171 18.998 > 77 80 F 0.57822808248299 0.73025708570498 0.84720834007171 18.998 > 77 81 K 0.68378808970306 0.12500000000000 0.17039658630463 39.098 > 81 82 K 0.68378808970306 0.62500000000000 0.17039658630463 39.098 > 81 83 K 0.68378808970306 0.12500000000000 0.67039658630463 39.098 > 81 84 K 0.68378808970306 0.62500000000000 0.67039658630463 39.098 > 81 85 K 0.31621191029694 0.37500000000000 0.32960341369537 39.098 > 85 86 K 0.31621191029694 0.87500000000000 0.32960341369537 39.098 > 85 87 K 0.31621191029694 0.37500000000000 0.82960341369537 39.098 > 85 88 K 0.31621191029694 0.87500000000000 0.82960341369537 39.098 > 85 89 K 0.81621191029694 0.37500000000000 0.42039658630463 39.098 > 89 90 K 0.81621191029694 0.87500000000000 0.42039658630463 39.098 > 89 91 K 0.81621191029694 0.37500000000000 0.92039658630463 39.098 > 89 92 K 0.81621191029694 0.87500000000000 0.92039658630463 39.098 > 89 93 K 0.18378808970306 0.12500000000000 0.07960341369537 39.098 > 93 94 K 0.18378808970306 0.62500000000000 0.07960341369537 39.098 > 93 95 K 0.18378808970306 0.12500000000000 0.57960341369537 39.098 > 93 96 K 0.18378808970306 0.62500000000000 0.57960341369537 39.098 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8487498 0.0000000 0.0000000 0.0000000 1.8419042 0.0000000 0.0000000 0.0000000 1.8433174 -------------------------- Born effective charges -------------------------- 1 B 2.2025022 0.0000000 0.0559707 0.0000000 2.2108200 0.0000000 0.0100785 0.0000000 2.1773992 2 B 2.2025022 0.0000000 -0.0559707 0.0000000 2.2108200 0.0000000 -0.0100785 0.0000000 2.1773992 3 B 2.2025022 0.0000000 -0.0559707 0.0000000 2.2108200 0.0000000 -0.0100785 0.0000000 2.1773992 4 B 2.2025022 0.0000000 0.0559707 0.0000000 2.2108200 0.0000000 0.0100785 0.0000000 2.1773992 5 F -0.6593570 -0.0380458 0.0438013 -0.0314623 -1.0746685 0.2961594 0.0273824 0.2914349 -0.8440373 6 F -0.6593570 0.0380458 -0.0438013 0.0314623 -1.0746685 0.2961594 -0.0273824 0.2914349 -0.8440373 7 F -0.6593570 -0.0380458 -0.0438013 -0.0314623 -1.0746685 -0.2961594 -0.0273824 -0.2914349 -0.8440373 8 F -0.6593570 0.0380458 0.0438013 0.0314623 -1.0746685 -0.2961594 0.0273824 -0.2914349 -0.8440373 9 F -1.1737521 0.0000000 -0.3043376 0.0000000 -0.5992692 0.0000000 -0.3008651 0.0000000 -0.7341029 10 F -1.1737521 0.0000000 -0.3043376 0.0000000 -0.5992692 0.0000000 -0.3008651 0.0000000 -0.7341029 11 F -1.1737521 0.0000000 0.3043376 0.0000000 -0.5992692 0.0000000 0.3008651 0.0000000 -0.7341029 12 F -1.1737521 0.0000000 0.3043376 0.0000000 -0.5992692 0.0000000 0.3008651 0.0000000 -0.7341029 13 F -0.9233896 0.0000000 0.3156447 0.0000000 -0.6350713 0.0000000 0.3337853 0.0000000 -0.9587360 14 F -0.9233896 0.0000000 0.3156447 0.0000000 -0.6350713 0.0000000 0.3337853 0.0000000 -0.9587360 15 F -0.9233896 0.0000000 -0.3156447 0.0000000 -0.6350713 0.0000000 -0.3337853 0.0000000 -0.9587360 16 F -0.9233896 0.0000000 -0.3156447 0.0000000 -0.6350713 0.0000000 -0.3337853 0.0000000 -0.9587360 17 F -0.6593570 0.0380458 -0.0438013 0.0314623 -1.0746685 0.2961594 -0.0273824 0.2914349 -0.8440373 18 F -0.6593570 -0.0380458 -0.0438013 -0.0314623 -1.0746685 -0.2961594 -0.0273824 -0.2914349 -0.8440373 19 F -0.6593570 0.0380458 0.0438013 0.0314623 -1.0746685 -0.2961594 0.0273824 -0.2914349 -0.8440373 20 F -0.6593570 -0.0380458 0.0438013 -0.0314623 -1.0746685 0.2961594 0.0273824 0.2914349 -0.8440373 21 K 1.2133535 0.0000000 0.0464012 0.0000000 1.1728575 0.0000000 0.0394146 0.0000000 1.2035142 22 K 1.2133535 0.0000000 0.0464012 0.0000000 1.1728575 0.0000000 0.0394146 0.0000000 1.2035142 23 K 1.2133535 0.0000000 -0.0464012 0.0000000 1.1728575 0.0000000 -0.0394146 0.0000000 1.2035142 24 K 1.2133535 0.0000000 -0.0464012 0.0000000 1.1728575 0.0000000 -0.0394146 0.0000000 1.2035142 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000005 (yzy) -0.00000005 (yzy) -0.00000005 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (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 20:31:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:31:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.465528929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.044662379999999 Atomic positions (fractional): 1 B 0.06360141566801 0.25000000000000 0.68891449199880 10.811 2 B 0.56360141566801 0.25000000000000 0.81108550800120 10.811 3 B 0.43639858433199 0.75000000000000 0.18891449199880 10.811 4 B 0.93639858433199 0.75000000000000 0.31108550800120 10.811 5 F 0.42177191751701 0.53948582859004 0.30558331985658 18.998 6 F 0.92177191751701 0.96051417140996 0.19441668014342 18.998 7 F 0.07822808248299 0.46051417140996 0.80558331985658 18.998 8 F 0.57822808248299 0.03948582859004 0.69441668014342 18.998 9 F 0.91858683866165 0.25000000000000 0.60158123677863 18.998 10 F 0.08141316133835 0.75000000000000 0.39841876322136 18.998 11 F 0.58141316133835 0.75000000000000 0.10158123677863 18.998 12 F 0.41858683866165 0.25000000000000 0.89841876322137 18.998 13 F 0.18268601640645 0.25000000000000 0.55324242156011 18.998 14 F 0.81731398359355 0.75000000000000 0.44675757843989 18.998 15 F 0.31731398359355 0.75000000000000 0.05324242156011 18.998 16 F 0.68268601640645 0.25000000000000 0.94675757843989 18.998 17 F 0.07822808248299 0.03948582859004 0.80558331985658 18.998 18 F 0.92177191751701 0.53948582859004 0.19441668014342 18.998 19 F 0.42177191751701 0.96051417140996 0.30558331985658 18.998 20 F 0.57822808248299 0.46051417140996 0.69441668014342 18.998 21 K 0.68378808970306 0.25000000000000 0.34079317260927 39.098 22 K 0.31621191029694 0.75000000000000 0.65920682739073 39.098 23 K 0.81621191029694 0.75000000000000 0.84079317260927 39.098 24 K 0.18378808970306 0.25000000000000 0.15920682739073 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.679459590000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.931057859999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.089324759999998 Atomic positions (fractional): 1 B 0.06360141566801 0.12500000000000 0.34445724599940 10.811 > 1 2 B 0.06360141566801 0.62500000000000 0.34445724599940 10.811 > 1 3 B 0.06360141566801 0.12500000000000 0.84445724599940 10.811 > 1 4 B 0.06360141566801 0.62500000000000 0.84445724599940 10.811 > 1 5 B 0.56360141566801 0.12500000000000 0.40554275400060 10.811 > 5 6 B 0.56360141566801 0.62500000000000 0.40554275400060 10.811 > 5 7 B 0.56360141566801 0.12500000000000 0.90554275400060 10.811 > 5 8 B 0.56360141566801 0.62500000000000 0.90554275400060 10.811 > 5 9 B 0.43639858433199 0.37500000000000 0.09445724599940 10.811 > 9 10 B 0.43639858433199 0.87500000000000 0.09445724599940 10.811 > 9 11 B 0.43639858433199 0.37500000000000 0.59445724599940 10.811 > 9 12 B 0.43639858433199 0.87500000000000 0.59445724599940 10.811 > 9 13 B 0.93639858433199 0.37500000000000 0.15554275400060 10.811 > 13 14 B 0.93639858433199 0.87500000000000 0.15554275400060 10.811 > 13 15 B 0.93639858433199 0.37500000000000 0.65554275400060 10.811 > 13 16 B 0.93639858433199 0.87500000000000 0.65554275400060 10.811 > 13 17 F 0.42177191751701 0.26974291429502 0.15279165992829 18.998 > 17 18 F 0.42177191751701 0.76974291429502 0.15279165992829 18.998 > 17 19 F 0.42177191751701 0.26974291429502 0.65279165992829 18.998 > 17 20 F 0.42177191751701 0.76974291429502 0.65279165992829 18.998 > 17 21 F 0.92177191751701 0.48025708570498 0.09720834007171 18.998 > 21 22 F 0.92177191751701 0.98025708570498 0.09720834007171 18.998 > 21 23 F 0.92177191751701 0.48025708570498 0.59720834007171 18.998 > 21 24 F 0.92177191751701 0.98025708570498 0.59720834007171 18.998 > 21 25 F 0.07822808248299 0.23025708570498 0.40279165992829 18.998 > 25 26 F 0.07822808248299 0.73025708570498 0.40279165992829 18.998 > 25 27 F 0.07822808248299 0.23025708570498 0.90279165992829 18.998 > 25 28 F 0.07822808248299 0.73025708570498 0.90279165992829 18.998 > 25 29 F 0.57822808248299 0.01974291429502 0.34720834007171 18.998 > 29 30 F 0.57822808248299 0.51974291429502 0.34720834007171 18.998 > 29 31 F 0.57822808248299 0.01974291429502 0.84720834007171 18.998 > 29 32 F 0.57822808248299 0.51974291429502 0.84720834007171 18.998 > 29 33 F 0.91858683866165 0.12500000000000 0.30079061838932 18.998 > 33 34 F 0.91858683866165 0.62500000000000 0.30079061838932 18.998 > 33 35 F 0.91858683866165 0.12500000000000 0.80079061838932 18.998 > 33 36 F 0.91858683866165 0.62500000000000 0.80079061838932 18.998 > 33 37 F 0.08141316133835 0.37500000000000 0.19920938161068 18.998 > 37 38 F 0.08141316133835 0.87500000000000 0.19920938161068 18.998 > 37 39 F 0.08141316133835 0.37500000000000 0.69920938161068 18.998 > 37 40 F 0.08141316133835 0.87500000000000 0.69920938161068 18.998 > 37 41 F 0.58141316133835 0.37500000000000 0.05079061838932 18.998 > 41 42 F 0.58141316133835 0.87500000000000 0.05079061838932 18.998 > 41 43 F 0.58141316133835 0.37500000000000 0.55079061838932 18.998 > 41 44 F 0.58141316133835 0.87500000000000 0.55079061838932 18.998 > 41 45 F 0.41858683866165 0.12500000000000 0.44920938161068 18.998 > 45 46 F 0.41858683866165 0.62500000000000 0.44920938161068 18.998 > 45 47 F 0.41858683866165 0.12500000000000 0.94920938161068 18.998 > 45 48 F 0.41858683866165 0.62500000000000 0.94920938161068 18.998 > 45 49 F 0.18268601640645 0.12500000000000 0.27662121078006 18.998 > 49 50 F 0.18268601640645 0.62500000000000 0.27662121078006 18.998 > 49 51 F 0.18268601640645 0.12500000000000 0.77662121078006 18.998 > 49 52 F 0.18268601640645 0.62500000000000 0.77662121078006 18.998 > 49 53 F 0.81731398359355 0.37500000000000 0.22337878921994 18.998 > 53 54 F 0.81731398359355 0.87500000000000 0.22337878921994 18.998 > 53 55 F 0.81731398359355 0.37500000000000 0.72337878921994 18.998 > 53 56 F 0.81731398359355 0.87500000000000 0.72337878921994 18.998 > 53 57 F 0.31731398359355 0.37500000000000 0.02662121078006 18.998 > 57 58 F 0.31731398359355 0.87500000000000 0.02662121078006 18.998 > 57 59 F 0.31731398359355 0.37500000000000 0.52662121078006 18.998 > 57 60 F 0.31731398359355 0.87500000000000 0.52662121078006 18.998 > 57 61 F 0.68268601640645 0.12500000000000 0.47337878921994 18.998 > 61 62 F 0.68268601640645 0.62500000000000 0.47337878921994 18.998 > 61 63 F 0.68268601640645 0.12500000000000 0.97337878921994 18.998 > 61 64 F 0.68268601640645 0.62500000000000 0.97337878921994 18.998 > 61 65 F 0.07822808248299 0.01974291429502 0.40279165992829 18.998 > 65 66 F 0.07822808248299 0.51974291429502 0.40279165992829 18.998 > 65 67 F 0.07822808248299 0.01974291429502 0.90279165992829 18.998 > 65 68 F 0.07822808248299 0.51974291429502 0.90279165992829 18.998 > 65 69 F 0.92177191751701 0.26974291429502 0.09720834007171 18.998 > 69 70 F 0.92177191751701 0.76974291429502 0.09720834007171 18.998 > 69 71 F 0.92177191751701 0.26974291429502 0.59720834007171 18.998 > 69 72 F 0.92177191751701 0.76974291429502 0.59720834007171 18.998 > 69 73 F 0.42177191751701 0.48025708570498 0.15279165992829 18.998 > 73 74 F 0.42177191751701 0.98025708570498 0.15279165992829 18.998 > 73 75 F 0.42177191751701 0.48025708570498 0.65279165992829 18.998 > 73 76 F 0.42177191751701 0.98025708570498 0.65279165992829 18.998 > 73 77 F 0.57822808248299 0.23025708570498 0.34720834007171 18.998 > 77 78 F 0.57822808248299 0.73025708570498 0.34720834007171 18.998 > 77 79 F 0.57822808248299 0.23025708570498 0.84720834007171 18.998 > 77 80 F 0.57822808248299 0.73025708570498 0.84720834007171 18.998 > 77 81 K 0.68378808970306 0.12500000000000 0.17039658630463 39.098 > 81 82 K 0.68378808970306 0.62500000000000 0.17039658630463 39.098 > 81 83 K 0.68378808970306 0.12500000000000 0.67039658630463 39.098 > 81 84 K 0.68378808970306 0.62500000000000 0.67039658630463 39.098 > 81 85 K 0.31621191029694 0.37500000000000 0.32960341369537 39.098 > 85 86 K 0.31621191029694 0.87500000000000 0.32960341369537 39.098 > 85 87 K 0.31621191029694 0.37500000000000 0.82960341369537 39.098 > 85 88 K 0.31621191029694 0.87500000000000 0.82960341369537 39.098 > 85 89 K 0.81621191029694 0.37500000000000 0.42039658630463 39.098 > 89 90 K 0.81621191029694 0.87500000000000 0.42039658630463 39.098 > 89 91 K 0.81621191029694 0.37500000000000 0.92039658630463 39.098 > 89 92 K 0.81621191029694 0.87500000000000 0.92039658630463 39.098 > 89 93 K 0.18378808970306 0.12500000000000 0.07960341369537 39.098 > 93 94 K 0.18378808970306 0.62500000000000 0.07960341369537 39.098 > 93 95 K 0.18378808970306 0.12500000000000 0.57960341369537 39.098 > 93 96 K 0.18378808970306 0.62500000000000 0.57960341369537 39.098 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8487498 0.0000000 0.0000000 0.0000000 1.8419042 0.0000000 0.0000000 0.0000000 1.8433174 -------------------------- Born effective charges -------------------------- 1 B 2.2025022 0.0000000 0.0559707 0.0000000 2.2108200 0.0000000 0.0100785 0.0000000 2.1773992 2 B 2.2025022 0.0000000 -0.0559707 0.0000000 2.2108200 0.0000000 -0.0100785 0.0000000 2.1773992 3 B 2.2025022 0.0000000 -0.0559707 0.0000000 2.2108200 0.0000000 -0.0100785 0.0000000 2.1773992 4 B 2.2025022 0.0000000 0.0559707 0.0000000 2.2108200 0.0000000 0.0100785 0.0000000 2.1773992 5 F -0.6593570 -0.0380458 0.0438013 -0.0314623 -1.0746685 0.2961594 0.0273824 0.2914349 -0.8440373 6 F -0.6593570 0.0380458 -0.0438013 0.0314623 -1.0746685 0.2961594 -0.0273824 0.2914349 -0.8440373 7 F -0.6593570 -0.0380458 -0.0438013 -0.0314623 -1.0746685 -0.2961594 -0.0273824 -0.2914349 -0.8440373 8 F -0.6593570 0.0380458 0.0438013 0.0314623 -1.0746685 -0.2961594 0.0273824 -0.2914349 -0.8440373 9 F -1.1737521 0.0000000 -0.3043376 0.0000000 -0.5992692 0.0000000 -0.3008651 0.0000000 -0.7341029 10 F -1.1737521 0.0000000 -0.3043376 0.0000000 -0.5992692 0.0000000 -0.3008651 0.0000000 -0.7341029 11 F -1.1737521 0.0000000 0.3043376 0.0000000 -0.5992692 0.0000000 0.3008651 0.0000000 -0.7341029 12 F -1.1737521 0.0000000 0.3043376 0.0000000 -0.5992692 0.0000000 0.3008651 0.0000000 -0.7341029 13 F -0.9233896 0.0000000 0.3156447 0.0000000 -0.6350713 0.0000000 0.3337853 0.0000000 -0.9587360 14 F -0.9233896 0.0000000 0.3156447 0.0000000 -0.6350713 0.0000000 0.3337853 0.0000000 -0.9587360 15 F -0.9233896 0.0000000 -0.3156447 0.0000000 -0.6350713 0.0000000 -0.3337853 0.0000000 -0.9587360 16 F -0.9233896 0.0000000 -0.3156447 0.0000000 -0.6350713 0.0000000 -0.3337853 0.0000000 -0.9587360 17 F -0.6593570 0.0380458 -0.0438013 0.0314623 -1.0746685 0.2961594 -0.0273824 0.2914349 -0.8440373 18 F -0.6593570 -0.0380458 -0.0438013 -0.0314623 -1.0746685 -0.2961594 -0.0273824 -0.2914349 -0.8440373 19 F -0.6593570 0.0380458 0.0438013 0.0314623 -1.0746685 -0.2961594 0.0273824 -0.2914349 -0.8440373 20 F -0.6593570 -0.0380458 0.0438013 -0.0314623 -1.0746685 0.2961594 0.0273824 0.2914349 -0.8440373 21 K 1.2133535 0.0000000 0.0464012 0.0000000 1.1728575 0.0000000 0.0394146 0.0000000 1.2035142 22 K 1.2133535 0.0000000 0.0464012 0.0000000 1.1728575 0.0000000 0.0394146 0.0000000 1.2035142 23 K 1.2133535 0.0000000 -0.0464012 0.0000000 1.1728575 0.0000000 -0.0394146 0.0000000 1.2035142 24 K 1.2133535 0.0000000 -0.0464012 0.0000000 1.1728575 0.0000000 -0.0394146 0.0000000 1.2035142 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yzy) -0.00000005 (yzy) -0.00000005 (yyz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 9 7 ] 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: 0.60, Number of G-points: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 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 1.151 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 10.076 ( 0.000 0.000 0.000) 0.000 10.095 ( 0.000 0.000 0.000) 0.000 10.145 ( 0.000 0.000 0.000) 0.000 10.151 ( 0.000 0.000 0.000) 0.000 10.192 ( 0.000 0.000 0.000) 0.000 10.266 ( 0.000 0.000 0.000) 0.000 10.379 ( 0.000 0.000 0.000) 0.000 10.408 ( 0.000 0.000 0.000) 0.000 14.744 ( 0.000 0.000 0.000) 0.000 14.782 ( 0.000 0.000 0.000) 0.000 14.811 ( 0.000 0.000 0.000) 0.000 14.942 ( 0.000 0.000 0.000) 0.000 14.953 ( 0.000 0.000 0.000) 0.000 14.988 ( 0.000 0.000 0.000) 0.000 15.021 ( 0.000 0.000 0.000) 0.000 15.021 ( 0.000 0.000 0.000) 0.000 15.175 ( 0.000 0.000 0.000) 0.000 15.200 ( 0.000 0.000 0.000) 0.000 15.209 ( 0.000 0.000 0.000) 0.000 15.286 ( 0.000 0.000 0.000) 0.000 22.414 ( 0.000 0.000 0.000) 0.000 22.451 ( 0.000 0.000 0.000) 0.000 22.456 ( 0.000 0.000 0.000) 0.000 22.483 ( 0.000 0.000 0.000) 0.000 30.091 ( 0.000 0.000 0.000) 0.000 30.117 ( 0.000 0.000 0.000) 0.000 30.676 ( 0.000 0.000 0.000) 0.000 30.757 ( 0.000 0.000 0.000) 0.000 31.028 ( 0.000 0.000 0.000) 0.000 31.176 ( 0.000 0.000 0.000) 0.000 31.201 ( 0.000 0.000 0.000) 0.000 31.883 ( 0.000 0.000 0.000) 0.000 32.306 ( 0.000 0.000 0.000) 0.000 32.427 ( 0.000 0.000 0.000) 0.000 32.943 ( 0.000 0.000 0.000) 0.000 34.423 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 17.625 0.000 0.000) 17.625 0.406 ( 20.974 0.000 0.000) 20.974 0.729 ( 36.413 0.000 0.000) 36.413 1.141 ( -1.527 0.000 0.000) 1.527 1.226 ( 0.868 0.000 0.000) 0.868 1.335 ( -0.262 0.000 0.000) 0.262 1.416 ( 7.724 0.000 0.000) 7.724 1.711 ( 3.131 0.000 0.000) 3.131 1.781 ( -10.405 0.000 0.000) 10.405 1.895 ( 1.273 0.000 0.000) 1.273 2.050 ( -9.466 0.000 0.000) 9.466 2.074 ( 0.458 0.000 0.000) 0.458 2.222 ( -0.523 0.000 0.000) 0.523 2.265 ( -2.114 0.000 0.000) 2.114 2.421 ( 4.993 0.000 0.000) 4.993 2.466 ( -6.649 0.000 0.000) 6.649 2.501 ( 9.003 0.000 0.000) 9.003 2.685 ( 1.527 0.000 0.000) 1.527 2.695 ( -2.191 0.000 0.000) 2.191 2.795 ( 2.763 0.000 0.000) 2.763 3.012 ( -3.506 0.000 0.000) 3.506 3.144 ( -3.470 0.000 0.000) 3.470 3.266 ( 2.689 0.000 0.000) 2.689 3.274 ( -11.525 0.000 0.000) 11.525 3.381 ( -14.123 0.000 0.000) 14.123 3.426 ( 4.289 0.000 0.000) 4.289 3.514 ( -2.374 0.000 0.000) 2.374 3.553 ( 2.290 0.000 0.000) 2.290 3.649 ( 1.506 0.000 0.000) 1.506 3.826 ( 2.831 0.000 0.000) 2.831 3.912 ( 5.102 0.000 0.000) 5.102 3.944 ( -6.573 0.000 0.000) 6.573 4.085 ( 0.815 0.000 0.000) 0.815 4.322 ( -1.608 0.000 0.000) 1.608 4.865 ( 12.863 0.000 0.000) 12.863 5.716 ( -4.478 0.000 0.000) 4.478 10.075 ( -0.112 0.000 0.000) 0.112 10.093 ( -0.257 0.000 0.000) 0.257 10.147 ( 0.214 0.000 0.000) 0.214 10.166 ( 1.471 0.000 0.000) 1.471 10.188 ( -0.386 0.000 0.000) 0.386 10.277 ( 1.129 0.000 0.000) 1.129 10.361 ( -1.788 0.000 0.000) 1.788 10.400 ( -0.851 0.000 0.000) 0.851 14.747 ( 0.260 0.000 0.000) 0.260 14.780 ( -0.254 0.000 0.000) 0.254 14.817 ( 0.647 0.000 0.000) 0.647 14.930 ( -1.220 0.000 0.000) 1.220 14.959 ( 0.500 0.000 0.000) 0.500 14.988 ( -0.071 0.000 0.000) 0.071 15.021 ( -0.027 0.000 0.000) 0.027 15.021 ( -0.033 0.000 0.000) 0.033 15.209 ( 0.809 0.000 0.000) 0.809 15.213 ( 0.409 0.000 0.000) 0.409 15.279 ( -0.346 0.000 0.000) 0.346 15.285 ( -0.107 0.000 0.000) 0.107 22.417 ( 0.180 0.000 0.000) 0.180 22.447 ( -0.364 0.000 0.000) 0.364 22.460 ( 0.283 0.000 0.000) 0.283 22.481 ( -0.126 0.000 0.000) 0.126 30.093 ( 0.196 0.000 0.000) 0.196 30.116 ( -0.158 0.000 0.000) 0.158 30.681 ( 0.477 0.000 0.000) 0.477 30.751 ( -0.625 0.000 0.000) 0.625 31.028 ( 0.026 0.000 0.000) 0.026 31.125 ( -3.226 0.000 0.000) 3.226 31.368 ( 8.701 0.000 0.000) 8.701 31.964 ( 8.114 0.000 0.000) 8.114 32.346 ( -8.115 0.000 0.000) 8.115 32.873 ( -7.015 0.000 0.000) 7.015 34.460 ( 3.654 0.000 0.000) 3.654 34.779 ( -1.831 0.000 0.000) 1.831 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 14.991 0.000 0.000) 14.991 0.802 ( 20.180 0.000 0.000) 20.180 1.073 ( -5.767 0.000 0.000) 5.767 1.256 ( 2.154 0.000 0.000) 2.154 1.319 ( 20.855 0.000 0.000) 20.855 1.324 ( -0.892 0.000 0.000) 0.892 1.519 ( -12.953 0.000 0.000) 12.953 1.691 ( 20.666 0.000 0.000) 20.666 1.790 ( 4.642 0.000 0.000) 4.642 1.853 ( -10.786 0.000 0.000) 10.786 1.910 ( -0.319 0.000 0.000) 0.319 2.113 ( 3.732 0.000 0.000) 3.732 2.206 ( -3.989 0.000 0.000) 3.989 2.218 ( 0.424 0.000 0.000) 0.424 2.341 ( -5.972 0.000 0.000) 5.972 2.490 ( 1.314 0.000 0.000) 1.314 2.646 ( -2.052 0.000 0.000) 2.052 2.700 ( 10.647 0.000 0.000) 10.647 2.711 ( 2.252 0.000 0.000) 2.252 2.873 ( 4.812 0.000 0.000) 4.812 2.907 ( -24.002 0.000 0.000) 24.002 2.914 ( -6.355 0.000 0.000) 6.355 3.063 ( -4.697 0.000 0.000) 4.697 3.134 ( -11.558 0.000 0.000) 11.558 3.330 ( 3.750 0.000 0.000) 3.750 3.463 ( -2.923 0.000 0.000) 2.923 3.536 ( 6.778 0.000 0.000) 6.778 3.605 ( 2.806 0.000 0.000) 2.806 3.667 ( 0.078 0.000 0.000) 0.078 3.814 ( -7.023 0.000 0.000) 7.023 3.893 ( 3.841 0.000 0.000) 3.841 3.985 ( 1.122 0.000 0.000) 1.122 4.117 ( 3.369 0.000 0.000) 3.369 4.276 ( -3.223 0.000 0.000) 3.223 5.135 ( 14.234 0.000 0.000) 14.234 5.590 ( -8.605 0.000 0.000) 8.605 10.074 ( 0.104 0.000 0.000) 0.104 10.086 ( -0.393 0.000 0.000) 0.393 10.154 ( 0.487 0.000 0.000) 0.487 10.178 ( -0.638 0.000 0.000) 0.638 10.204 ( 2.469 0.000 0.000) 2.469 10.306 ( 1.798 0.000 0.000) 1.798 10.315 ( -2.859 0.000 0.000) 2.859 10.376 ( -1.541 0.000 0.000) 1.541 14.754 ( 0.450 0.000 0.000) 0.450 14.773 ( -0.444 0.000 0.000) 0.444 14.836 ( 1.268 0.000 0.000) 1.268 14.900 ( -1.787 0.000 0.000) 1.787 14.970 ( 0.592 0.000 0.000) 0.592 14.985 ( -0.194 0.000 0.000) 0.194 15.020 ( -0.025 0.000 0.000) 0.025 15.020 ( -0.035 0.000 0.000) 0.035 15.223 ( 0.615 0.000 0.000) 0.615 15.226 ( 0.828 0.000 0.000) 0.828 15.272 ( -0.336 0.000 0.000) 0.336 15.280 ( -0.370 0.000 0.000) 0.370 22.422 ( 0.349 0.000 0.000) 0.349 22.439 ( -0.464 0.000 0.000) 0.464 22.466 ( 0.333 0.000 0.000) 0.333 22.478 ( -0.245 0.000 0.000) 0.245 30.098 ( 0.326 0.000 0.000) 0.326 30.111 ( -0.287 0.000 0.000) 0.287 30.694 ( 0.879 0.000 0.000) 0.879 30.734 ( -1.027 0.000 0.000) 1.027 31.031 ( 0.315 0.000 0.000) 0.315 31.073 ( -2.139 0.000 0.000) 2.139 31.579 ( 12.999 0.000 0.000) 12.999 32.133 ( -13.510 0.000 0.000) 13.510 32.172 ( 12.870 0.000 0.000) 12.870 32.688 ( -11.864 0.000 0.000) 11.864 34.548 ( 5.153 0.000 0.000) 5.153 34.727 ( -3.515 0.000 0.000) 3.515 ======================= Grid point 3 (4/80) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -10.742 0.000 0.000) 10.742 0.915 ( 10.742 0.000 0.000) 10.742 1.175 ( -18.395 0.000 0.000) 18.395 1.175 ( 18.395 0.000 0.000) 18.395 1.298 ( -1.890 0.000 0.000) 1.890 1.298 ( 1.890 0.000 0.000) 1.890 1.637 ( -11.975 0.000 0.000) 11.975 1.637 ( 11.975 0.000 0.000) 11.975 1.872 ( -3.495 0.000 0.000) 3.495 1.872 ( 3.495 0.000 0.000) 3.495 2.094 ( -10.564 0.000 0.000) 10.564 2.094 ( 10.564 0.000 0.000) 10.564 2.250 ( -3.207 0.000 0.000) 3.207 2.250 ( 3.207 0.000 0.000) 3.207 2.304 ( -20.522 0.000 0.000) 20.522 2.304 ( 20.522 0.000 0.000) 20.522 2.622 ( -1.362 0.000 0.000) 1.362 2.622 ( 1.362 0.000 0.000) 1.362 2.790 ( -5.839 0.000 0.000) 5.839 2.790 ( 5.839 0.000 0.000) 5.839 2.915 ( -11.372 0.000 0.000) 11.372 2.915 ( 11.372 0.000 0.000) 11.372 2.969 ( -5.026 0.000 0.000) 5.026 2.969 ( 5.026 0.000 0.000) 5.026 3.401 ( -3.527 0.000 0.000) 3.527 3.401 ( 3.527 0.000 0.000) 3.527 3.650 ( -1.727 0.000 0.000) 1.727 3.650 ( 1.727 0.000 0.000) 1.727 3.674 ( -7.416 0.000 0.000) 7.416 3.674 ( 7.416 0.000 0.000) 7.416 3.961 ( -2.869 0.000 0.000) 2.869 3.961 ( 2.869 0.000 0.000) 2.869 4.200 ( -4.528 0.000 0.000) 4.528 4.200 ( 4.528 0.000 0.000) 4.528 5.390 ( -12.045 0.000 0.000) 12.045 5.390 ( 12.045 0.000 0.000) 12.045 10.079 ( -0.334 0.000 0.000) 0.334 10.079 ( 0.334 0.000 0.000) 0.334 10.165 ( -0.671 0.000 0.000) 0.671 10.165 ( 0.671 0.000 0.000) 0.671 10.258 ( -3.009 0.000 0.000) 3.009 10.258 ( 3.009 0.000 0.000) 3.009 10.343 ( -1.906 0.000 0.000) 1.906 10.343 ( 1.906 0.000 0.000) 1.906 14.763 ( -0.517 0.000 0.000) 0.517 14.763 ( 0.517 0.000 0.000) 0.517 14.865 ( -1.728 0.000 0.000) 1.728 14.865 ( 1.728 0.000 0.000) 1.728 14.979 ( -0.405 0.000 0.000) 0.405 14.979 ( 0.405 0.000 0.000) 0.405 15.020 ( -0.005 0.000 0.000) 0.005 15.020 ( 0.005 0.000 0.000) 0.005 15.233 ( -0.241 0.000 0.000) 0.241 15.233 ( 0.241 0.000 0.000) 0.241 15.272 ( -0.380 0.000 0.000) 0.380 15.272 ( 0.380 0.000 0.000) 0.380 22.430 ( -0.460 0.000 0.000) 0.460 22.430 ( 0.460 0.000 0.000) 0.460 22.472 ( -0.325 0.000 0.000) 0.325 22.472 ( 0.325 0.000 0.000) 0.325 30.105 ( -0.354 0.000 0.000) 0.354 30.105 ( 0.354 0.000 0.000) 0.354 30.713 ( -1.100 0.000 0.000) 1.100 30.713 ( 1.100 0.000 0.000) 1.100 31.043 ( -1.033 0.000 0.000) 1.033 31.043 ( 1.033 0.000 0.000) 1.033 31.853 ( -15.018 0.000 0.000) 15.018 31.853 ( 15.018 0.000 0.000) 15.018 32.435 ( -13.958 0.000 0.000) 13.958 32.435 ( 13.958 0.000 0.000) 13.958 34.646 ( -4.801 0.000 0.000) 4.801 34.646 ( 4.801 0.000 0.000) 4.801 ======================= Grid point 7 (5/80) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 0.000 14.742 0.000) 14.742 0.390 ( 0.000 19.529 0.000) 19.529 0.689 ( 0.000 32.650 0.000) 32.650 1.241 ( 0.000 8.247 0.000) 8.247 1.268 ( 0.000 4.318 0.000) 4.318 1.310 ( 0.000 -2.565 0.000) 2.565 1.609 ( 0.000 -5.613 0.000) 5.613 1.787 ( 0.000 -8.099 0.000) 8.099 1.855 ( 0.000 14.478 0.000) 14.478 1.996 ( 0.000 9.564 0.000) 9.564 2.118 ( 0.000 3.368 0.000) 3.368 2.142 ( 0.000 -2.790 0.000) 2.790 2.238 ( 0.000 1.710 0.000) 1.710 2.282 ( 0.000 -2.647 0.000) 2.647 2.311 ( 0.000 -0.321 0.000) 0.321 2.486 ( 0.000 8.807 0.000) 8.807 2.568 ( 0.000 0.839 0.000) 0.839 2.706 ( 0.000 -1.375 0.000) 1.375 2.715 ( 0.000 5.470 0.000) 5.470 2.761 ( 0.000 -1.562 0.000) 1.562 3.020 ( 0.000 -2.443 0.000) 2.443 3.130 ( 0.000 -8.155 0.000) 8.155 3.139 ( 0.000 -7.777 0.000) 7.777 3.339 ( 0.000 -4.116 0.000) 4.116 3.454 ( 0.000 4.637 0.000) 4.637 3.564 ( 0.000 1.719 0.000) 1.719 3.581 ( 0.000 4.554 0.000) 4.554 3.607 ( 0.000 4.908 0.000) 4.908 3.767 ( 0.000 -0.360 0.000) 0.360 3.888 ( 0.000 3.854 0.000) 3.854 4.037 ( 0.000 -1.262 0.000) 1.262 4.042 ( 0.000 -0.703 0.000) 0.703 4.323 ( 0.000 -1.447 0.000) 1.447 4.385 ( 0.000 -3.026 0.000) 3.026 4.657 ( 0.000 -5.475 0.000) 5.475 4.953 ( 0.000 -5.553 0.000) 5.553 10.069 ( 0.000 -0.697 0.000) 0.697 10.096 ( 0.000 0.063 0.000) 0.063 10.128 ( 0.000 -1.460 0.000) 1.460 10.149 ( 0.000 0.314 0.000) 0.314 10.234 ( 0.000 3.200 0.000) 3.200 10.264 ( 0.000 -0.195 0.000) 0.195 10.361 ( 0.000 -1.686 0.000) 1.686 10.421 ( 0.000 1.157 0.000) 1.157 14.750 ( 0.000 0.540 0.000) 0.540 14.813 ( 0.000 0.132 0.000) 0.132 14.845 ( 0.000 0.021 0.000) 0.021 14.933 ( 0.000 -0.818 0.000) 0.818 14.962 ( 0.000 0.828 0.000) 0.828 14.983 ( 0.000 -0.438 0.000) 0.438 15.017 ( 0.000 -0.373 0.000) 0.373 15.025 ( 0.000 0.291 0.000) 0.291 15.176 ( 0.000 0.149 0.000) 0.149 15.199 ( 0.000 -0.121 0.000) 0.121 15.205 ( 0.000 -0.325 0.000) 0.325 15.275 ( 0.000 -0.962 0.000) 0.962 22.414 ( 0.000 0.011 0.000) 0.011 22.449 ( 0.000 -0.212 0.000) 0.212 22.453 ( 0.000 -0.287 0.000) 0.287 22.479 ( 0.000 -0.379 0.000) 0.379 30.174 ( 0.000 7.721 0.000) 7.721 30.711 ( 0.000 3.233 0.000) 3.233 30.749 ( 0.000 -0.592 0.000) 0.592 31.044 ( 0.000 1.690 0.000) 1.690 31.173 ( 0.000 -0.441 0.000) 0.441 31.299 ( 0.000 9.205 0.000) 9.205 31.850 ( 0.000 -2.919 0.000) 2.919 32.277 ( 0.000 -2.822 0.000) 2.822 32.433 ( 0.000 -0.098 0.000) 0.098 32.855 ( 0.000 -1.312 0.000) 1.312 32.886 ( 0.000 -4.640 0.000) 4.640 34.334 ( 0.000 -8.469 0.000) 8.469 ======================= Grid point 8 (6/80) ======================= q-point: ( 0.17 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 15.404 6.969 0.000) 16.907 0.508 ( 10.998 13.459 0.000) 17.381 0.975 ( 23.714 20.210 0.000) 31.157 1.190 ( -4.079 4.055 0.000) 5.752 1.306 ( 2.761 7.424 0.000) 7.920 1.345 ( 3.526 -2.243 0.000) 4.179 1.582 ( -1.085 1.875 0.000) 2.167 1.827 ( 3.636 -5.785 0.000) 6.833 1.867 ( -7.294 12.979 0.000) 14.888 1.872 ( -4.639 9.945 0.000) 10.973 2.014 ( -1.421 1.129 0.000) 1.815 2.038 ( -8.148 -1.231 0.000) 8.241 2.273 ( -2.655 0.543 0.000) 2.710 2.335 ( 4.326 8.040 0.000) 9.130 2.340 ( 1.914 -4.693 0.000) 5.069 2.519 ( -3.771 1.791 0.000) 4.175 2.544 ( 6.211 4.462 0.000) 7.648 2.687 ( -1.424 -0.440 0.000) 1.490 2.700 ( -1.372 0.769 0.000) 1.573 2.791 ( 2.690 -0.657 0.000) 2.769 2.979 ( -4.543 -3.932 0.000) 6.008 3.099 ( -2.244 -4.496 0.000) 5.025 3.148 ( -0.757 -5.385 0.000) 5.438 3.287 ( -5.781 -0.915 0.000) 5.853 3.468 ( 2.508 3.371 0.000) 4.201 3.496 ( -9.220 7.503 0.000) 11.887 3.573 ( 0.474 2.205 0.000) 2.255 3.581 ( 0.416 2.366 0.000) 2.402 3.793 ( 1.737 1.310 0.000) 2.176 3.939 ( 1.767 1.933 0.000) 2.619 3.943 ( -3.676 0.514 0.000) 3.712 3.953 ( -15.825 15.519 0.000) 22.164 4.077 ( 1.216 -0.577 0.000) 1.346 4.312 ( -1.531 -1.022 0.000) 1.841 4.783 ( 11.067 -7.510 0.000) 13.375 5.312 ( 11.131 -25.528 0.000) 27.849 10.067 ( -0.090 -0.663 0.000) 0.669 10.092 ( -0.361 -0.021 0.000) 0.362 10.140 ( 1.179 -1.482 0.000) 1.894 10.163 ( 0.850 0.825 0.000) 1.184 10.232 ( -0.143 3.153 0.000) 3.156 10.276 ( 1.162 -0.172 0.000) 1.175 10.346 ( -1.472 -1.414 0.000) 2.041 10.412 ( -0.887 1.121 0.000) 1.429 14.750 ( -0.022 0.256 0.000) 0.257 14.795 ( -2.575 0.893 0.000) 2.726 14.819 ( 0.639 0.137 0.000) 0.654 14.921 ( -1.135 -0.771 0.000) 1.372 14.961 ( 0.174 0.452 0.000) 0.484 14.981 ( -0.123 -0.479 0.000) 0.494 15.017 ( 0.001 -0.345 0.000) 0.345 15.024 ( -0.137 0.210 0.000) 0.251 15.198 ( 1.193 -1.111 0.000) 1.630 15.209 ( 0.406 -0.322 0.000) 0.518 15.230 ( 1.701 -1.593 0.000) 2.330 15.274 ( -0.131 -0.967 0.000) 0.975 22.416 ( 0.175 -0.026 0.000) 0.177 22.444 ( -0.351 -0.206 0.000) 0.407 22.457 ( 0.272 -0.290 0.000) 0.398 22.477 ( -0.124 -0.376 0.000) 0.396 30.184 ( 1.009 8.368 0.000) 8.429 30.718 ( 0.709 3.490 0.000) 3.561 30.751 ( 0.159 0.237 0.000) 0.285 30.887 ( -40.300 40.868 0.000) 57.396 31.043 ( -0.035 1.610 0.000) 1.610 31.147 ( -2.273 1.625 0.000) 2.794 31.436 ( 4.055 7.079 0.000) 8.158 31.961 ( 7.271 -0.117 0.000) 7.272 32.352 ( -8.129 -0.065 0.000) 8.129 32.822 ( -6.488 -4.166 0.000) 7.710 34.051 ( 37.517 -43.376 0.000) 57.350 34.362 ( 2.677 -9.343 0.000) 9.719 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 12.065 7.220 0.000) 14.061 0.806 ( 17.648 1.028 0.000) 17.678 1.093 ( -5.984 1.860 0.000) 6.267 1.300 ( 1.481 0.455 0.000) 1.549 1.363 ( 3.015 8.902 0.000) 9.399 1.491 ( 9.898 6.994 0.000) 12.119 1.593 ( -6.084 6.580 0.000) 8.961 1.674 ( 9.180 0.890 0.000) 9.223 1.855 ( -6.812 -1.212 0.000) 6.919 1.910 ( 0.277 1.337 0.000) 1.365 1.922 ( 4.629 10.073 0.000) 11.086 2.034 ( 2.645 0.627 0.000) 2.718 2.195 ( -5.113 -1.428 0.000) 5.309 2.319 ( -4.621 -0.759 0.000) 4.683 2.386 ( 1.797 10.414 0.000) 10.568 2.465 ( -1.891 -2.903 0.000) 3.464 2.646 ( 0.749 0.528 0.000) 0.916 2.685 ( 0.452 -2.465 0.000) 2.506 2.726 ( 8.272 2.040 0.000) 8.520 2.831 ( -0.970 -2.019 0.000) 2.240 2.868 ( -5.846 -3.861 0.000) 7.006 3.013 ( -10.172 7.820 0.000) 12.830 3.048 ( -3.141 -1.196 0.000) 3.361 3.138 ( -9.368 1.087 0.000) 9.431 3.408 ( 1.290 6.221 0.000) 6.353 3.545 ( 0.602 2.676 0.000) 2.743 3.562 ( 2.081 4.155 0.000) 4.647 3.612 ( 2.992 0.814 0.000) 3.101 3.743 ( -4.099 8.003 0.000) 8.992 3.821 ( -6.599 0.670 0.000) 6.633 3.891 ( 3.320 -0.044 0.000) 3.320 3.989 ( 0.104 0.253 0.000) 0.273 4.120 ( 3.678 0.429 0.000) 3.703 4.269 ( -2.964 -0.712 0.000) 3.049 5.015 ( 12.129 -11.085 0.000) 16.432 5.358 ( -3.662 -19.896 0.000) 20.230 10.068 ( 0.167 -0.556 0.000) 0.580 10.083 ( -0.522 -0.196 0.000) 0.557 10.167 ( 1.320 -1.117 0.000) 1.729 10.175 ( 0.474 1.438 0.000) 1.514 10.232 ( 0.372 2.559 0.000) 2.586 10.293 ( -0.857 -0.929 0.000) 1.264 10.321 ( 0.375 0.291 0.000) 0.474 10.388 ( -1.610 1.009 0.000) 1.900 14.751 ( 0.105 -0.329 0.000) 0.345 14.765 ( -0.840 -0.577 0.000) 1.019 14.836 ( 1.156 0.015 0.000) 1.156 14.894 ( -1.626 -0.590 0.000) 1.730 14.967 ( 0.348 -0.069 0.000) 0.355 14.978 ( -0.215 -0.520 0.000) 0.562 15.017 ( 0.029 -0.267 0.000) 0.268 15.021 ( -0.144 0.026 0.000) 0.146 15.219 ( 0.613 -0.327 0.000) 0.695 15.222 ( 1.152 -0.531 0.000) 1.268 15.245 ( 0.220 -1.647 0.000) 1.662 15.269 ( -0.491 -1.024 0.000) 1.136 22.421 ( 0.328 -0.071 0.000) 0.336 22.437 ( -0.442 -0.171 0.000) 0.474 22.462 ( 0.318 -0.318 0.000) 0.449 22.474 ( -0.238 -0.367 0.000) 0.437 30.215 ( 2.380 10.595 0.000) 10.859 30.435 ( -12.412 25.606 0.000) 28.455 30.735 ( 0.926 3.857 0.000) 3.967 30.753 ( 0.041 1.840 0.000) 1.841 31.046 ( 0.412 1.592 0.000) 1.645 31.100 ( -2.336 2.627 0.000) 3.516 31.608 ( 11.954 2.977 0.000) 12.319 32.140 ( -13.303 0.288 0.000) 13.306 32.155 ( 12.268 -1.415 0.000) 12.350 32.648 ( -11.238 -3.220 0.000) 11.690 34.413 ( 7.257 -26.451 0.000) 27.429 34.421 ( 3.085 -11.946 0.000) 12.338 ======================= Grid point 10 (8/80) ======================= q-point: (-0.50 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -8.760 3.056 0.000) 9.278 0.946 ( 8.760 3.056 0.000) 9.278 1.138 ( -15.032 -1.549 0.000) 15.112 1.138 ( 15.032 -1.549 0.000) 15.112 1.424 ( -3.857 8.235 0.000) 9.093 1.424 ( 3.857 8.235 0.000) 9.093 1.696 ( -8.215 5.369 0.000) 9.814 1.696 ( 8.215 5.369 0.000) 9.814 1.892 ( -4.648 0.205 0.000) 4.652 1.892 ( 4.648 0.205 0.000) 4.652 2.096 ( -5.429 -3.269 0.000) 6.337 2.096 ( 5.429 -3.269 0.000) 6.337 2.135 ( -14.024 2.494 0.000) 14.244 2.135 ( 14.024 2.494 0.000) 14.244 2.424 ( -2.301 3.074 0.000) 3.840 2.424 ( 2.301 3.074 0.000) 3.840 2.695 ( -6.114 6.751 0.000) 9.108 2.695 ( 6.114 6.751 0.000) 9.108 2.734 ( -4.241 -4.936 0.000) 6.508 2.734 ( 4.241 -4.936 0.000) 6.508 2.942 ( -10.057 3.076 0.000) 10.517 2.942 ( 10.057 3.076 0.000) 10.517 2.984 ( -2.816 1.752 0.000) 3.316 2.984 ( 2.816 1.752 0.000) 3.316 3.474 ( -4.336 5.612 0.000) 7.092 3.474 ( 4.336 5.612 0.000) 7.092 3.661 ( -0.538 1.518 0.000) 1.611 3.661 ( 0.538 1.518 0.000) 1.611 3.701 ( -3.317 2.382 0.000) 4.084 3.701 ( 3.317 2.382 0.000) 4.084 3.956 ( -2.975 -0.431 0.000) 3.007 3.956 ( 2.975 -0.431 0.000) 3.007 4.200 ( -4.139 -0.037 0.000) 4.139 4.200 ( 4.139 -0.037 0.000) 4.139 5.226 ( -9.398 -15.019 0.000) 17.717 5.226 ( 9.398 -15.019 0.000) 17.717 10.074 ( -0.436 -0.392 0.000) 0.586 10.074 ( 0.436 -0.392 0.000) 0.586 10.180 ( -0.048 0.731 0.000) 0.732 10.180 ( 0.048 0.731 0.000) 0.732 10.255 ( -1.987 0.269 0.000) 2.005 10.255 ( 1.987 0.269 0.000) 2.005 10.353 ( -1.961 0.823 0.000) 2.126 10.353 ( 1.961 0.823 0.000) 2.126 14.755 ( -0.335 -0.783 0.000) 0.852 14.755 ( 0.335 -0.783 0.000) 0.852 14.862 ( -1.539 -0.283 0.000) 1.565 14.862 ( 1.539 -0.283 0.000) 1.565 14.973 ( -0.303 -0.409 0.000) 0.509 14.973 ( 0.303 -0.409 0.000) 0.509 15.018 ( -0.087 -0.141 0.000) 0.166 15.018 ( 0.087 -0.141 0.000) 0.166 15.230 ( -0.342 -0.274 0.000) 0.438 15.230 ( 0.342 -0.274 0.000) 0.438 15.255 ( -0.832 -1.329 0.000) 1.568 15.255 ( 0.832 -1.329 0.000) 1.568 22.428 ( -0.435 -0.122 0.000) 0.452 22.428 ( 0.435 -0.122 0.000) 0.452 22.469 ( -0.312 -0.346 0.000) 0.466 22.469 ( 0.312 -0.346 0.000) 0.466 30.283 ( -4.996 15.457 0.000) 16.244 30.283 ( 4.996 15.457 0.000) 16.244 30.749 ( -0.495 3.406 0.000) 3.442 30.749 ( 0.495 3.406 0.000) 3.442 31.063 ( -1.431 2.068 0.000) 2.515 31.063 ( 1.431 2.068 0.000) 2.515 31.867 ( -14.474 1.248 0.000) 14.528 31.867 ( 14.474 1.248 0.000) 14.528 32.407 ( -13.386 -2.316 0.000) 13.585 32.407 ( 13.386 -2.316 0.000) 13.585 34.462 ( -0.617 -16.842 0.000) 16.853 34.462 ( 0.617 -16.842 0.000) 16.853 ======================= Grid point 14 (9/80) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 0.000 14.876 0.000) 14.876 0.797 ( 0.000 20.463 0.000) 20.463 1.261 ( 0.000 -0.108 0.000) 0.108 1.306 ( 0.000 25.731 0.000) 25.731 1.370 ( 0.000 5.158 0.000) 5.158 1.448 ( 0.000 11.012 0.000) 11.012 1.488 ( 0.000 -5.748 0.000) 5.748 1.607 ( 0.000 -8.329 0.000) 8.329 2.064 ( 0.000 -4.849 0.000) 4.849 2.094 ( 0.000 4.866 0.000) 4.866 2.166 ( 0.000 -7.527 0.000) 7.527 2.202 ( 0.000 4.325 0.000) 4.325 2.243 ( 0.000 13.784 0.000) 13.784 2.351 ( 0.000 3.075 0.000) 3.075 2.416 ( 0.000 18.353 0.000) 18.353 2.584 ( 0.000 0.605 0.000) 0.605 2.645 ( 0.000 -5.490 0.000) 5.490 2.682 ( 0.000 8.919 0.000) 8.919 2.706 ( 0.000 -3.531 0.000) 3.531 2.810 ( 0.000 2.923 0.000) 2.923 2.953 ( 0.000 -3.618 0.000) 3.618 2.969 ( 0.000 -8.545 0.000) 8.545 2.973 ( 0.000 -5.503 0.000) 5.503 3.225 ( 0.000 -7.044 0.000) 7.044 3.545 ( 0.000 4.341 0.000) 4.341 3.594 ( 0.000 0.703 0.000) 0.703 3.693 ( 0.000 5.978 0.000) 5.978 3.700 ( 0.000 4.215 0.000) 4.215 3.768 ( 0.000 0.795 0.000) 0.795 3.986 ( 0.000 3.235 0.000) 3.235 4.021 ( 0.000 -1.366 0.000) 1.366 4.026 ( 0.000 2.500 0.000) 2.500 4.277 ( 0.000 -3.193 0.000) 3.193 4.298 ( 0.000 -5.369 0.000) 5.369 4.525 ( 0.000 -6.585 0.000) 6.585 4.786 ( 0.000 -10.803 0.000) 10.803 10.052 ( 0.000 -0.812 0.000) 0.812 10.099 ( 0.000 -0.876 0.000) 0.876 10.099 ( 0.000 -0.280 0.000) 0.280 10.157 ( 0.000 0.473 0.000) 0.473 10.258 ( 0.000 -0.386 0.000) 0.386 10.309 ( 0.000 3.990 0.000) 3.990 10.316 ( 0.000 -2.636 0.000) 2.636 10.449 ( 0.000 1.446 0.000) 1.446 14.763 ( 0.000 0.612 0.000) 0.612 14.816 ( 0.000 0.165 0.000) 0.165 14.847 ( 0.000 0.191 0.000) 0.191 14.913 ( 0.000 -1.058 0.000) 1.058 14.976 ( 0.000 -0.075 0.000) 0.075 14.983 ( 0.000 1.194 0.000) 1.194 15.007 ( 0.000 -0.580 0.000) 0.580 15.031 ( 0.000 0.273 0.000) 0.273 15.180 ( 0.000 0.199 0.000) 0.199 15.196 ( 0.000 -0.195 0.000) 0.195 15.197 ( 0.000 -0.421 0.000) 0.421 15.250 ( 0.000 -1.392 0.000) 1.392 22.415 ( 0.000 0.104 0.000) 0.104 22.444 ( 0.000 -0.316 0.000) 0.316 22.445 ( 0.000 -0.413 0.000) 0.413 22.468 ( 0.000 -0.644 0.000) 0.644 30.376 ( 0.000 11.301 0.000) 11.301 30.742 ( 0.000 0.185 0.000) 0.185 30.792 ( 0.000 4.204 0.000) 4.204 31.104 ( 0.000 4.467 0.000) 4.467 31.147 ( 0.000 -2.442 0.000) 2.442 31.552 ( 0.000 15.067 0.000) 15.067 31.787 ( 0.000 -2.525 0.000) 2.525 32.196 ( 0.000 -5.020 0.000) 5.020 32.357 ( 0.000 -8.984 0.000) 8.984 32.806 ( 0.000 -3.732 0.000) 3.732 32.835 ( 0.000 1.706 0.000) 1.706 34.098 ( 0.000 -14.056 0.000) 14.056 ======================= Grid point 15 (10/80) ======================= q-point: ( 0.17 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 7.176 11.025 0.000) 13.154 0.834 ( 4.253 17.785 0.000) 18.286 1.275 ( -7.592 3.775 0.000) 8.479 1.283 ( 1.160 -1.513 0.000) 1.907 1.418 ( 9.909 16.962 0.000) 19.644 1.480 ( 3.974 8.160 0.000) 9.077 1.524 ( 3.856 -1.498 0.000) 4.136 1.710 ( 7.015 -4.457 0.000) 8.311 1.968 ( -10.164 2.881 0.000) 10.565 1.994 ( -4.989 -3.355 0.000) 6.012 2.140 ( -4.302 10.749 0.000) 11.578 2.218 ( 3.651 -5.876 0.000) 6.918 2.252 ( 0.480 15.915 0.000) 15.922 2.311 ( -3.968 1.849 0.000) 4.378 2.523 ( 6.998 11.308 0.000) 13.298 2.528 ( -5.607 -0.281 0.000) 5.614 2.622 ( -0.749 -0.816 0.000) 1.107 2.690 ( -0.357 1.206 0.000) 1.258 2.691 ( -3.017 -1.467 0.000) 3.355 2.755 ( -0.143 -2.902 0.000) 2.906 2.902 ( -2.026 0.536 0.000) 2.096 3.011 ( 1.472 -3.723 0.000) 4.004 3.078 ( 6.664 -2.306 0.000) 7.052 3.241 ( 1.105 -3.810 0.000) 3.968 3.533 ( 0.480 2.519 0.000) 2.564 3.621 ( -2.367 3.215 0.000) 3.992 3.622 ( -2.087 3.096 0.000) 3.734 3.666 ( -3.349 6.785 0.000) 7.567 3.800 ( 3.040 0.631 0.000) 3.105 3.940 ( -4.780 -0.095 0.000) 4.781 3.998 ( 0.377 1.961 0.000) 1.997 4.079 ( 2.885 1.781 0.000) 3.390 4.150 ( -10.462 3.638 0.000) 11.076 4.278 ( -1.339 -2.486 0.000) 2.823 4.597 ( 6.423 -9.614 0.000) 11.562 4.859 ( 4.530 -19.668 0.000) 20.183 10.052 ( 0.055 -0.706 0.000) 0.709 10.093 ( -0.524 0.167 0.000) 0.550 10.110 ( 1.090 -1.525 0.000) 1.874 10.175 ( 1.329 0.342 0.000) 1.373 10.269 ( 0.995 -0.536 0.000) 1.131 10.305 ( -0.371 3.854 0.000) 3.872 10.310 ( -0.325 -1.919 0.000) 1.946 10.439 ( -1.005 1.377 0.000) 1.705 14.755 ( -0.663 0.259 0.000) 0.712 14.810 ( -3.077 0.673 0.000) 3.149 14.822 ( 0.521 0.074 0.000) 0.527 14.902 ( -1.069 -1.077 0.000) 1.518 14.975 ( -0.132 -0.052 0.000) 0.142 14.978 ( -0.356 1.055 0.000) 1.113 15.008 ( 0.094 -0.511 0.000) 0.520 15.028 ( -0.305 0.210 0.000) 0.370 15.182 ( 0.785 -0.292 0.000) 0.837 15.201 ( 0.424 -0.401 0.000) 0.583 15.216 ( 1.057 -0.418 0.000) 1.136 15.250 ( -0.083 -1.333 0.000) 1.335 22.416 ( 0.123 0.079 0.000) 0.146 22.439 ( -0.301 -0.287 0.000) 0.416 22.449 ( 0.232 -0.434 0.000) 0.492 22.467 ( -0.112 -0.635 0.000) 0.645 30.399 ( 2.411 11.821 0.000) 12.065 30.756 ( 1.255 0.592 0.000) 1.387 30.807 ( 1.421 4.672 0.000) 4.884 31.101 ( -0.243 4.317 0.000) 4.324 31.136 ( -2.461 -1.722 0.000) 3.004 31.444 ( -21.451 16.335 0.000) 26.963 31.637 ( -3.966 11.171 0.000) 11.854 31.973 ( 3.051 1.384 0.000) 3.350 32.286 ( -7.079 -7.908 0.000) 10.614 32.776 ( -6.026 1.601 0.000) 6.235 33.371 ( 32.309 -25.134 0.000) 40.934 34.104 ( 0.371 -15.305 0.000) 15.310 ======================= Grid point 16 (11/80) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 12.294 4.443 0.000) 13.072 0.946 ( 6.423 12.527 0.000) 14.078 1.145 ( -5.479 3.119 0.000) 6.304 1.276 ( -3.400 -2.574 0.000) 4.265 1.520 ( 0.636 -5.761 0.000) 5.796 1.544 ( 1.404 7.440 0.000) 7.571 1.664 ( 6.471 7.978 0.000) 10.272 1.784 ( -1.327 -4.997 0.000) 5.171 1.829 ( 0.230 8.550 0.000) 8.553 1.958 ( 3.371 1.240 0.000) 3.591 2.107 ( 2.159 9.204 0.000) 9.454 2.181 ( -7.138 1.835 0.000) 7.370 2.237 ( -2.584 14.091 0.000) 14.327 2.313 ( 3.708 -1.714 0.000) 4.085 2.401 ( -6.286 -0.931 0.000) 6.354 2.532 ( -3.564 2.213 0.000) 4.196 2.626 ( -2.847 -2.642 0.000) 3.884 2.642 ( -3.804 -8.589 0.000) 9.394 2.719 ( 7.474 7.615 0.000) 10.670 2.794 ( 2.619 -1.761 0.000) 3.156 2.927 ( 4.680 9.078 0.000) 10.213 3.026 ( 0.661 -0.445 0.000) 0.796 3.127 ( -2.393 1.464 0.000) 2.805 3.227 ( -4.247 7.275 0.000) 8.424 3.527 ( -1.636 4.721 0.000) 4.996 3.571 ( 2.089 0.373 0.000) 2.122 3.632 ( 1.051 2.573 0.000) 2.780 3.653 ( 2.809 3.644 0.000) 4.602 3.837 ( -5.728 0.807 0.000) 5.784 3.866 ( 2.912 1.231 0.000) 3.162 3.957 ( -8.620 7.169 0.000) 11.212 3.991 ( -1.349 -0.056 0.000) 1.351 4.139 ( 3.231 1.524 0.000) 3.572 4.244 ( -2.119 -1.819 0.000) 2.792 4.732 ( 6.937 -15.272 0.000) 16.774 4.899 ( -0.556 -23.404 0.000) 23.411 10.056 ( 0.380 -0.486 0.000) 0.617 10.081 ( -0.737 -0.017 0.000) 0.737 10.137 ( 1.690 -1.672 0.000) 2.377 10.189 ( -0.123 -0.372 0.000) 0.392 10.279 ( -0.001 -0.168 0.000) 0.168 10.295 ( -0.618 3.360 0.000) 3.416 10.325 ( 1.998 0.045 0.000) 1.999 10.411 ( -1.865 1.155 0.000) 2.194 14.743 ( -0.539 -0.329 0.000) 0.632 14.759 ( -1.888 0.106 0.000) 1.891 14.834 ( 0.761 -0.328 0.000) 0.829 14.877 ( -1.401 -1.046 0.000) 1.748 14.972 ( -0.089 0.087 0.000) 0.125 14.973 ( -0.132 0.679 0.000) 0.692 15.011 ( 0.182 -0.360 0.000) 0.403 15.021 ( -0.364 0.026 0.000) 0.365 15.206 ( 1.422 -0.717 0.000) 1.593 15.212 ( 0.599 -0.388 0.000) 0.714 15.226 ( 0.095 -0.504 0.000) 0.512 15.245 ( -0.461 -1.174 0.000) 1.261 22.420 ( 0.250 0.007 0.000) 0.250 22.433 ( -0.367 -0.202 0.000) 0.418 22.454 ( 0.268 -0.496 0.000) 0.564 22.464 ( -0.210 -0.607 0.000) 0.643 30.472 ( 5.401 13.195 0.000) 14.258 30.767 ( -2.045 2.824 0.000) 3.487 30.837 ( 1.371 5.669 0.000) 5.833 30.933 ( -13.224 15.085 0.000) 20.061 31.102 ( 0.625 4.189 0.000) 4.235 31.188 ( -3.913 7.524 0.000) 8.480 31.702 ( 7.235 5.874 0.000) 9.319 32.105 ( -11.166 -4.983 0.000) 12.227 32.135 ( 11.576 0.312 0.000) 11.581 32.612 ( -10.786 1.301 0.000) 10.864 33.830 ( 16.092 -28.314 0.000) 32.567 34.099 ( -1.313 -18.722 0.000) 18.768 ======================= Grid point 17 (12/80) ======================= q-point: (-0.50 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.745 6.697 0.000) 7.238 1.046 ( 2.745 6.697 0.000) 7.238 1.120 ( -10.632 -0.292 0.000) 10.636 1.120 ( 10.632 -0.292 0.000) 10.636 1.532 ( -1.540 0.687 0.000) 1.686 1.532 ( 1.540 0.687 0.000) 1.686 1.727 ( -2.888 -1.729 0.000) 3.366 1.727 ( 2.888 -1.729 0.000) 3.366 1.952 ( -7.390 7.531 0.000) 10.551 1.952 ( 7.390 7.531 0.000) 10.551 2.147 ( -5.209 4.809 0.000) 7.090 2.147 ( 5.209 4.809 0.000) 7.090 2.224 ( -8.145 5.553 0.000) 9.858 2.224 ( 8.145 5.553 0.000) 9.858 2.440 ( -5.594 0.255 0.000) 5.600 2.440 ( 5.594 0.255 0.000) 5.600 2.597 ( -0.236 -6.232 0.000) 6.236 2.597 ( 0.236 -6.232 0.000) 6.236 2.816 ( -1.500 2.821 0.000) 3.195 2.816 ( 1.500 2.821 0.000) 3.195 3.033 ( -5.584 4.103 0.000) 6.930 3.033 ( 5.584 4.103 0.000) 6.930 3.094 ( -7.205 10.330 0.000) 12.595 3.094 ( 7.205 10.330 0.000) 12.595 3.554 ( -2.596 1.796 0.000) 3.157 3.554 ( 2.596 1.796 0.000) 3.157 3.705 ( -3.999 1.918 0.000) 4.435 3.705 ( 3.999 1.918 0.000) 4.435 3.781 ( -5.846 5.276 0.000) 7.875 3.781 ( 5.846 5.276 0.000) 7.875 3.948 ( -2.946 -0.219 0.000) 2.954 3.948 ( 2.946 -0.219 0.000) 2.954 4.197 ( -2.745 -0.263 0.000) 2.758 4.197 ( 2.745 -0.263 0.000) 2.758 4.846 ( -4.644 -20.569 0.000) 21.087 4.846 ( 4.644 -20.569 0.000) 21.087 10.067 ( -0.673 -0.242 0.000) 0.715 10.067 ( 0.673 -0.242 0.000) 0.715 10.170 ( -1.579 -1.489 0.000) 2.171 10.170 ( 1.579 -1.489 0.000) 2.171 10.284 ( -0.515 2.152 0.000) 2.212 10.284 ( 0.515 2.152 0.000) 2.212 10.370 ( -2.386 0.744 0.000) 2.499 10.370 ( 2.386 0.744 0.000) 2.499 14.739 ( -0.289 -0.518 0.000) 0.593 14.739 ( 0.289 -0.518 0.000) 0.593 14.852 ( -1.121 -0.800 0.000) 1.377 14.852 ( 1.121 -0.800 0.000) 1.377 14.972 ( -0.016 0.347 0.000) 0.347 14.972 ( 0.016 0.347 0.000) 0.347 15.015 ( -0.282 -0.174 0.000) 0.331 15.015 ( 0.282 -0.174 0.000) 0.331 15.222 ( -0.439 -0.472 0.000) 0.644 15.222 ( 0.439 -0.472 0.000) 0.644 15.231 ( -1.053 -0.929 0.000) 1.404 15.231 ( 1.053 -0.929 0.000) 1.404 22.426 ( -0.348 -0.096 0.000) 0.361 22.426 ( 0.348 -0.096 0.000) 0.361 22.459 ( -0.268 -0.559 0.000) 0.620 22.459 ( 0.268 -0.559 0.000) 0.620 30.613 ( -9.374 13.915 0.000) 16.778 30.613 ( 9.374 13.915 0.000) 16.778 30.851 ( -0.263 6.829 0.000) 6.835 30.851 ( 0.263 6.829 0.000) 6.835 31.131 ( -2.378 4.859 0.000) 5.410 31.131 ( 2.378 4.859 0.000) 5.410 31.884 ( -11.154 -0.442 0.000) 11.163 31.884 ( 11.154 -0.442 0.000) 11.163 32.378 ( -13.026 0.814 0.000) 13.051 32.378 ( 13.026 0.814 0.000) 13.051 34.033 ( -6.167 -23.635 0.000) 24.426 34.033 ( 6.167 -23.635 0.000) 24.426 ======================= Grid point 21 (13/80) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 14.193 0.000) 14.193 1.219 ( 0.000 20.832 0.000) 20.832 1.247 ( 0.000 0.065 0.000) 0.065 1.385 ( 0.000 -4.329 0.000) 4.329 1.448 ( 0.000 -0.587 0.000) 0.587 1.497 ( 0.000 0.635 0.000) 0.635 1.649 ( 0.000 7.918 0.000) 7.918 1.780 ( 0.000 18.994 0.000) 18.994 1.944 ( 0.000 -6.986 0.000) 6.986 1.996 ( 0.000 -8.551 0.000) 8.551 2.137 ( 0.000 1.142 0.000) 1.142 2.269 ( 0.000 1.320 0.000) 1.320 2.410 ( 0.000 -7.892 0.000) 7.892 2.426 ( 0.000 4.186 0.000) 4.186 2.574 ( 0.000 9.742 0.000) 9.742 2.596 ( 0.000 1.144 0.000) 1.144 2.645 ( 0.000 -1.941 0.000) 1.941 2.722 ( 0.000 -2.841 0.000) 2.841 2.805 ( 0.000 -7.002 0.000) 7.002 2.815 ( 0.000 -2.270 0.000) 2.270 2.820 ( 0.000 10.750 0.000) 10.750 2.961 ( 0.000 4.194 0.000) 4.194 2.982 ( 0.000 10.653 0.000) 10.653 3.058 ( 0.000 -9.235 0.000) 9.235 3.591 ( 0.000 -0.309 0.000) 0.309 3.633 ( 0.000 4.199 0.000) 4.199 3.780 ( 0.000 3.534 0.000) 3.534 3.806 ( 0.000 4.726 0.000) 4.726 3.809 ( 0.000 3.377 0.000) 3.377 3.990 ( 0.000 -1.590 0.000) 1.590 3.993 ( 0.000 -0.256 0.000) 0.256 4.148 ( 0.000 6.642 0.000) 6.642 4.178 ( 0.000 -6.078 0.000) 6.078 4.194 ( 0.000 -4.806 0.000) 4.806 4.415 ( 0.000 -4.067 0.000) 4.067 4.519 ( 0.000 -15.186 0.000) 15.186 10.039 ( 0.000 -0.408 0.000) 0.408 10.071 ( 0.000 -1.275 0.000) 1.275 10.108 ( 0.000 0.703 0.000) 0.703 10.164 ( 0.000 0.119 0.000) 0.119 10.248 ( 0.000 -0.533 0.000) 0.533 10.263 ( 0.000 -2.268 0.000) 2.268 10.387 ( 0.000 3.558 0.000) 3.558 10.473 ( 0.000 0.773 0.000) 0.773 14.776 ( 0.000 0.707 0.000) 0.707 14.817 ( 0.000 -0.116 0.000) 0.116 14.853 ( 0.000 0.390 0.000) 0.390 14.892 ( 0.000 -0.929 0.000) 0.929 14.980 ( 0.000 0.319 0.000) 0.319 14.996 ( 0.000 -0.475 0.000) 0.475 15.007 ( 0.000 1.078 0.000) 1.078 15.035 ( 0.000 0.098 0.000) 0.098 15.184 ( 0.000 0.150 0.000) 0.150 15.190 ( 0.000 -0.212 0.000) 0.212 15.192 ( 0.000 -0.192 0.000) 0.192 15.222 ( 0.000 -1.280 0.000) 1.280 22.419 ( 0.000 0.286 0.000) 0.286 22.437 ( 0.000 -0.278 0.000) 0.278 22.437 ( 0.000 -0.329 0.000) 0.329 22.454 ( 0.000 -0.738 0.000) 0.738 30.602 ( 0.000 10.257 0.000) 10.257 30.764 ( 0.000 2.093 0.000) 2.093 30.860 ( 0.000 2.013 0.000) 2.013 31.066 ( 0.000 -5.420 0.000) 5.420 31.236 ( 0.000 8.657 0.000) 8.657 31.771 ( 0.000 1.195 0.000) 1.195 31.881 ( 0.000 16.292 0.000) 16.292 32.082 ( 0.000 -5.582 0.000) 5.582 32.087 ( 0.000 -15.985 0.000) 15.985 32.695 ( 0.000 -7.405 0.000) 7.405 32.957 ( 0.000 9.308 0.000) 9.308 33.788 ( 0.000 -15.883 0.000) 15.883 ======================= Grid point 22 (14/80) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 1.647 12.124 0.000) 12.235 1.207 ( 0.251 16.072 0.000) 16.074 1.262 ( 0.153 2.714 0.000) 2.719 1.324 ( -8.271 0.709 0.000) 8.301 1.400 ( 0.830 -4.580 0.000) 4.654 1.573 ( 7.225 1.164 0.000) 7.318 1.695 ( -0.013 2.119 0.000) 2.120 1.824 ( 3.811 15.528 0.000) 15.989 1.901 ( -2.003 -5.181 0.000) 5.555 2.029 ( -8.020 2.901 0.000) 8.529 2.081 ( 6.987 -7.329 0.000) 10.126 2.264 ( -1.256 1.356 0.000) 1.848 2.382 ( -4.025 5.326 0.000) 6.676 2.415 ( -0.795 -10.840 0.000) 10.869 2.528 ( -3.366 7.194 0.000) 7.942 2.536 ( -4.944 1.220 0.000) 5.092 2.665 ( -1.437 -0.379 0.000) 1.486 2.694 ( 0.548 -2.468 0.000) 2.528 2.721 ( -1.191 3.837 0.000) 4.017 2.863 ( 4.773 13.474 0.000) 14.294 2.974 ( 0.864 2.384 0.000) 2.536 3.004 ( 8.413 -5.521 0.000) 10.063 3.031 ( 4.557 9.448 0.000) 10.489 3.126 ( 7.545 -7.497 0.000) 10.636 3.555 ( -1.549 -0.096 0.000) 1.552 3.663 ( 1.346 2.619 0.000) 2.945 3.713 ( -5.177 4.328 0.000) 6.748 3.794 ( -2.399 4.990 0.000) 5.537 3.836 ( 2.574 3.055 0.000) 3.995 3.937 ( -3.664 -0.062 0.000) 3.664 4.006 ( -0.115 -0.333 0.000) 0.352 4.148 ( -2.441 -2.601 0.000) 3.567 4.158 ( 0.925 4.916 0.000) 5.003 4.205 ( -0.214 -4.616 0.000) 4.621 4.432 ( 1.393 -6.205 0.000) 6.360 4.482 ( -2.868 -17.856 0.000) 18.085 10.041 ( 0.263 -0.297 0.000) 0.397 10.080 ( 0.882 -1.393 0.000) 1.648 10.101 ( -0.700 0.609 0.000) 0.927 10.173 ( 0.353 -0.662 0.000) 0.751 10.255 ( 0.906 -0.663 0.000) 1.122 10.279 ( 1.616 -1.068 0.000) 1.937 10.380 ( -0.726 3.380 0.000) 3.457 10.462 ( -1.151 0.717 0.000) 1.356 14.763 ( -1.068 0.620 0.000) 1.235 14.819 ( 0.089 -0.420 0.000) 0.430 14.824 ( -2.669 0.757 0.000) 2.774 14.880 ( -1.202 -1.059 0.000) 1.602 14.979 ( 0.004 0.407 0.000) 0.407 14.998 ( 0.241 -0.390 0.000) 0.458 15.000 ( -0.562 1.048 0.000) 1.190 15.031 ( -0.431 0.033 0.000) 0.432 15.182 ( 0.450 0.223 0.000) 0.502 15.195 ( 0.454 -0.201 0.000) 0.496 15.207 ( 0.836 -0.423 0.000) 0.937 15.223 ( 0.093 -1.178 0.000) 1.182 22.420 ( 0.068 0.260 0.000) 0.269 22.434 ( -0.204 -0.205 0.000) 0.290 22.440 ( 0.153 -0.393 0.000) 0.422 22.453 ( -0.085 -0.722 0.000) 0.727 30.629 ( 2.852 10.253 0.000) 10.642 30.782 ( 1.729 2.141 0.000) 2.752 30.883 ( 2.277 2.307 0.000) 3.241 31.065 ( -0.320 -4.931 0.000) 4.941 31.230 ( -0.435 8.586 0.000) 8.597 31.663 ( -11.308 6.811 0.000) 13.201 31.862 ( -5.449 7.830 0.000) 9.540 32.029 ( 5.370 6.875 0.000) 8.724 32.042 ( -4.500 -14.741 0.000) 15.413 32.897 ( -6.203 9.395 0.000) 11.258 32.952 ( 19.414 -17.466 0.000) 26.115 33.769 ( -2.141 -17.040 0.000) 17.174 ======================= Grid point 23 (15/80) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 5.573 6.395 0.000) 8.483 1.211 ( -2.788 2.863 0.000) 3.996 1.219 ( -1.665 3.963 0.000) 4.298 1.242 ( -1.117 9.491 0.000) 9.557 1.400 ( 0.117 -5.052 0.000) 5.053 1.605 ( -7.295 -2.336 0.000) 7.659 1.723 ( 5.747 0.760 0.000) 5.797 1.832 ( -3.963 7.921 0.000) 8.857 1.923 ( 5.164 -3.434 0.000) 6.201 1.969 ( 3.290 4.077 0.000) 5.239 2.167 ( -1.541 -5.991 0.000) 6.186 2.256 ( 0.481 2.343 0.000) 2.392 2.321 ( -7.300 -8.167 0.000) 10.954 2.354 ( 4.075 8.162 0.000) 9.122 2.441 ( -4.680 3.063 0.000) 5.593 2.503 ( -0.050 2.641 0.000) 2.642 2.616 ( -1.904 2.416 0.000) 3.076 2.674 ( -3.570 9.588 0.000) 10.231 2.767 ( 4.761 -0.247 0.000) 4.767 2.923 ( -1.233 10.724 0.000) 10.795 3.017 ( 4.977 2.619 0.000) 5.624 3.102 ( 2.468 -3.679 0.000) 4.430 3.145 ( 7.196 8.479 0.000) 11.121 3.300 ( 6.958 -1.872 0.000) 7.206 3.556 ( 1.292 -1.521 0.000) 1.995 3.611 ( -4.397 4.008 0.000) 5.950 3.681 ( 1.187 2.379 0.000) 2.659 3.740 ( -1.645 3.637 0.000) 3.992 3.857 ( -4.252 1.736 0.000) 4.593 3.895 ( 3.228 2.119 0.000) 3.861 3.992 ( -1.351 0.239 0.000) 1.372 4.046 ( -8.739 0.779 0.000) 8.774 4.177 ( 0.885 2.064 0.000) 2.246 4.192 ( -0.440 -3.240 0.000) 3.270 4.452 ( -0.081 -19.553 0.000) 19.554 4.455 ( 0.807 -10.844 0.000) 10.874 10.050 ( 0.645 -0.063 0.000) 0.648 10.084 ( -0.957 0.419 0.000) 1.045 10.103 ( 1.479 -1.641 0.000) 2.209 10.164 ( -1.220 -1.768 0.000) 2.148 10.286 ( 2.106 0.680 0.000) 2.213 10.323 ( 2.831 -0.254 0.000) 2.842 10.360 ( -1.425 2.832 0.000) 3.171 10.429 ( -2.188 0.533 0.000) 2.252 14.744 ( -0.788 0.525 0.000) 0.947 14.770 ( -2.456 0.976 0.000) 2.643 14.821 ( 0.187 -1.004 0.000) 1.022 14.852 ( -1.446 -1.308 0.000) 1.950 14.981 ( 0.138 0.606 0.000) 0.621 14.990 ( -0.390 0.915 0.000) 0.995 15.004 ( 0.349 -0.263 0.000) 0.437 15.021 ( -0.527 -0.070 0.000) 0.532 15.198 ( 0.994 -0.064 0.000) 0.996 15.205 ( 0.565 -0.215 0.000) 0.604 15.217 ( 0.181 -0.441 0.000) 0.477 15.224 ( -0.145 -0.898 0.000) 0.910 22.422 ( 0.145 0.181 0.000) 0.231 22.430 ( -0.240 -0.082 0.000) 0.253 22.443 ( 0.180 -0.490 0.000) 0.522 22.450 ( -0.155 -0.671 0.000) 0.689 30.707 ( 4.986 9.482 0.000) 10.713 30.816 ( 1.187 2.677 0.000) 2.928 30.935 ( 2.716 3.094 0.000) 4.117 31.040 ( -2.529 -1.202 0.000) 2.800 31.231 ( 0.907 8.682 0.000) 8.729 31.425 ( -10.714 12.345 0.000) 16.346 31.795 ( -1.080 1.721 0.000) 2.032 31.932 ( -6.382 -11.149 0.000) 12.847 32.222 ( 12.758 9.305 0.000) 15.791 32.727 ( -11.179 9.560 0.000) 14.709 33.302 ( 15.916 -23.587 0.000) 28.455 33.698 ( -5.413 -19.944 0.000) 20.665 ======================= Grid point 24 (16/80) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -7.642 0.613 0.000) 7.667 1.111 ( 7.642 0.613 0.000) 7.667 1.213 ( -2.076 6.978 0.000) 7.281 1.213 ( 2.076 6.978 0.000) 7.281 1.463 ( -6.304 -3.144 0.000) 7.045 1.463 ( 6.304 -3.144 0.000) 7.045 1.779 ( -1.572 5.289 0.000) 5.518 1.779 ( 1.572 5.289 0.000) 5.518 2.039 ( -0.554 -1.916 0.000) 1.995 2.039 ( 0.554 -1.916 0.000) 1.995 2.134 ( -5.952 -5.632 0.000) 8.194 2.134 ( 5.952 -5.632 0.000) 8.194 2.338 ( -4.643 5.058 0.000) 6.866 2.338 ( 4.643 5.058 0.000) 6.866 2.475 ( -4.150 2.452 0.000) 4.821 2.475 ( 4.150 2.452 0.000) 4.821 2.608 ( -1.798 8.539 0.000) 8.726 2.608 ( 1.798 8.539 0.000) 8.726 2.858 ( -4.476 3.016 0.000) 5.397 2.858 ( 4.476 3.016 0.000) 5.397 3.101 ( -2.638 1.769 0.000) 3.176 3.101 ( 2.638 1.769 0.000) 3.176 3.289 ( -6.569 6.675 0.000) 9.365 3.289 ( 6.569 6.675 0.000) 9.365 3.576 ( -0.560 0.968 0.000) 1.119 3.576 ( 0.560 0.968 0.000) 1.119 3.725 ( -2.710 -0.181 0.000) 2.716 3.725 ( 2.710 -0.181 0.000) 2.716 3.860 ( -7.597 1.913 0.000) 7.834 3.860 ( 7.597 1.913 0.000) 7.834 3.954 ( -2.504 0.905 0.000) 2.663 3.954 ( 2.504 0.905 0.000) 2.663 4.188 ( -0.266 -0.619 0.000) 0.674 4.188 ( 0.266 -0.619 0.000) 0.674 4.459 ( -0.340 -15.855 0.000) 15.858 4.459 ( 0.340 -15.855 0.000) 15.858 10.066 ( -0.930 0.189 0.000) 0.949 10.066 ( 0.930 0.189 0.000) 0.949 10.134 ( -1.704 -1.866 0.000) 2.527 10.134 ( 1.704 -1.866 0.000) 2.527 10.327 ( -1.986 1.915 0.000) 2.759 10.327 ( 1.986 1.915 0.000) 2.759 10.380 ( -2.905 0.202 0.000) 2.912 10.380 ( 2.905 0.202 0.000) 2.912 14.740 ( -0.616 0.689 0.000) 0.924 14.740 ( 0.616 0.689 0.000) 0.924 14.830 ( -0.831 -1.354 0.000) 1.589 14.830 ( 0.831 -1.354 0.000) 1.589 14.984 ( -0.245 0.770 0.000) 0.808 14.984 ( 0.245 0.770 0.000) 0.808 15.012 ( -0.444 -0.160 0.000) 0.473 15.012 ( 0.444 -0.160 0.000) 0.473 15.213 ( -0.088 -0.363 0.000) 0.374 15.213 ( 0.088 -0.363 0.000) 0.374 15.217 ( -0.245 -0.445 0.000) 0.508 15.217 ( 0.245 -0.445 0.000) 0.508 22.425 ( -0.215 0.058 0.000) 0.223 22.425 ( 0.215 0.058 0.000) 0.223 22.447 ( -0.188 -0.590 0.000) 0.619 22.447 ( 0.188 -0.590 0.000) 0.619 30.798 ( -3.489 5.848 0.000) 6.809 30.798 ( 3.489 5.848 0.000) 6.809 30.983 ( -2.662 3.582 0.000) 4.463 30.983 ( 2.662 3.582 0.000) 4.463 31.281 ( -4.678 10.049 0.000) 11.085 31.281 ( 4.678 10.049 0.000) 11.085 31.824 ( -4.046 -5.293 0.000) 6.662 31.824 ( 4.046 -5.293 0.000) 6.662 32.483 ( -13.756 9.589 0.000) 16.769 32.483 ( 13.756 9.589 0.000) 16.769 33.551 ( -10.151 -23.045 0.000) 25.182 33.551 ( 10.151 -23.045 0.000) 25.182 ======================= Grid point 28 (17/80) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 11.889 0.000) 11.889 1.264 ( 0.000 1.604 0.000) 1.604 1.310 ( 0.000 -2.955 0.000) 2.955 1.359 ( 0.000 -6.821 0.000) 6.821 1.599 ( 0.000 7.239 0.000) 7.239 1.636 ( 0.000 19.871 0.000) 19.871 1.747 ( 0.000 -1.233 0.000) 1.233 1.794 ( 0.000 -4.010 0.000) 4.010 1.850 ( 0.000 -5.267 0.000) 5.267 1.977 ( 0.000 -7.744 0.000) 7.744 2.152 ( 0.000 -2.341 0.000) 2.341 2.157 ( 0.000 0.529 0.000) 0.529 2.384 ( 0.000 6.406 0.000) 6.406 2.513 ( 0.000 4.216 0.000) 4.216 2.567 ( 0.000 -9.695 0.000) 9.695 2.590 ( 0.000 -2.924 0.000) 2.924 2.683 ( 0.000 5.995 0.000) 5.995 2.718 ( 0.000 -0.507 0.000) 0.507 2.746 ( 0.000 -3.487 0.000) 3.487 2.787 ( 0.000 8.291 0.000) 8.291 2.861 ( 0.000 -9.701 0.000) 9.701 2.891 ( 0.000 -1.696 0.000) 1.696 3.103 ( 0.000 8.081 0.000) 8.081 3.193 ( 0.000 2.519 0.000) 2.519 3.643 ( 0.000 6.094 0.000) 6.094 3.701 ( 0.000 1.592 0.000) 1.592 3.841 ( 0.000 2.450 0.000) 2.450 3.866 ( 0.000 0.698 0.000) 0.698 3.920 ( 0.000 8.436 0.000) 8.436 3.969 ( 0.000 0.040 0.000) 0.040 3.983 ( 0.000 -0.763 0.000) 0.763 4.077 ( 0.000 -2.750 0.000) 2.750 4.095 ( 0.000 -4.201 0.000) 4.201 4.188 ( 0.000 -16.364 0.000) 16.364 4.268 ( 0.000 4.892 0.000) 4.892 4.347 ( 0.000 -3.174 0.000) 3.174 10.037 ( 0.000 0.237 0.000) 0.237 10.049 ( 0.000 -0.863 0.000) 0.863 10.128 ( 0.000 1.242 0.000) 1.242 10.155 ( 0.000 -1.120 0.000) 1.120 10.235 ( 0.000 -0.423 0.000) 0.423 10.238 ( 0.000 -0.474 0.000) 0.474 10.447 ( 0.000 2.217 0.000) 2.217 10.476 ( 0.000 -0.586 0.000) 0.586 14.792 ( 0.000 0.902 0.000) 0.902 14.809 ( 0.000 -0.663 0.000) 0.663 14.863 ( 0.000 0.548 0.000) 0.548 14.875 ( 0.000 -0.717 0.000) 0.717 14.986 ( 0.000 0.209 0.000) 0.209 14.989 ( 0.000 -0.196 0.000) 0.196 15.025 ( 0.000 0.668 0.000) 0.668 15.034 ( 0.000 -0.219 0.000) 0.219 15.186 ( 0.000 0.101 0.000) 0.101 15.188 ( 0.000 -0.131 0.000) 0.131 15.190 ( 0.000 0.241 0.000) 0.241 15.201 ( 0.000 -0.811 0.000) 0.811 22.427 ( 0.000 0.500 0.000) 0.500 22.433 ( 0.000 -0.112 0.000) 0.112 22.433 ( 0.000 -0.119 0.000) 0.119 22.439 ( 0.000 -0.673 0.000) 0.673 30.775 ( 0.000 6.528 0.000) 6.528 30.831 ( 0.000 4.528 0.000) 4.528 30.862 ( 0.000 -1.993 0.000) 1.993 30.943 ( 0.000 -6.191 0.000) 6.191 31.456 ( 0.000 12.936 0.000) 12.936 31.754 ( 0.000 -16.036 0.000) 16.036 31.832 ( 0.000 4.550 0.000) 4.550 31.943 ( 0.000 -5.883 0.000) 5.883 32.226 ( 0.000 15.078 0.000) 15.078 32.501 ( 0.000 -11.661 0.000) 11.661 33.186 ( 0.000 12.837 0.000) 12.837 33.471 ( 0.000 -15.017 0.000) 15.017 ======================= Grid point 29 (18/80) ======================= q-point: ( 0.17 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -2.137 10.147 0.000) 10.370 1.263 ( -0.468 1.740 0.000) 1.802 1.292 ( -5.337 -4.305 0.000) 6.857 1.317 ( 0.043 -3.468 0.000) 3.468 1.603 ( 1.867 2.549 0.000) 3.160 1.612 ( -2.088 18.962 0.000) 19.076 1.679 ( -5.105 -4.110 0.000) 6.554 1.856 ( 4.352 1.845 0.000) 4.727 1.941 ( 6.573 -5.949 0.000) 8.865 1.945 ( -2.742 -9.891 0.000) 10.264 2.090 ( -5.556 4.097 0.000) 6.903 2.152 ( -1.351 -4.215 0.000) 4.426 2.372 ( -0.493 5.378 0.000) 5.400 2.505 ( -0.773 5.134 0.000) 5.192 2.513 ( -2.990 -6.362 0.000) 7.030 2.551 ( -3.453 -0.217 0.000) 3.460 2.673 ( 0.141 1.284 0.000) 1.292 2.698 ( 2.782 2.017 0.000) 3.436 2.866 ( 4.766 7.167 0.000) 8.607 2.884 ( 8.068 -3.806 0.000) 8.921 2.944 ( 4.277 -0.431 0.000) 4.299 2.955 ( 8.939 -8.299 0.000) 12.198 3.121 ( 2.462 7.056 0.000) 7.473 3.202 ( 0.978 2.050 0.000) 2.271 3.608 ( -2.960 7.300 0.000) 7.878 3.708 ( 0.223 0.271 0.000) 0.351 3.791 ( -4.389 3.230 0.000) 5.449 3.837 ( -3.272 -0.814 0.000) 3.372 3.925 ( 0.530 5.959 0.000) 5.982 3.957 ( -0.940 2.056 0.000) 2.261 3.993 ( 0.281 -1.160 0.000) 1.193 4.083 ( -0.358 -3.423 0.000) 3.442 4.107 ( -0.036 -4.546 0.000) 4.546 4.144 ( -2.114 -13.240 0.000) 13.407 4.255 ( -1.242 4.404 0.000) 4.576 4.336 ( -1.226 -3.832 0.000) 4.023 10.042 ( 0.466 0.339 0.000) 0.576 10.055 ( 0.666 -0.970 0.000) 1.176 10.119 ( -0.843 1.215 0.000) 1.479 10.148 ( -0.737 -1.545 0.000) 1.711 10.251 ( 1.930 0.301 0.000) 1.954 10.262 ( 2.158 -0.679 0.000) 2.262 10.437 ( -1.060 2.095 0.000) 2.348 10.464 ( -1.205 -0.568 0.000) 1.332 14.781 ( -0.973 1.093 0.000) 1.463 14.804 ( -0.516 -1.010 0.000) 1.134 14.841 ( -2.091 0.860 0.000) 2.261 14.859 ( -1.562 -0.952 0.000) 1.829 14.987 ( 0.196 0.323 0.000) 0.378 14.992 ( 0.307 -0.220 0.000) 0.377 15.018 ( -0.590 0.717 0.000) 0.929 15.028 ( -0.529 -0.303 0.000) 0.610 15.189 ( 0.482 0.415 0.000) 0.636 15.194 ( 0.425 0.205 0.000) 0.472 15.198 ( 0.648 -0.461 0.000) 0.795 15.204 ( 0.296 -0.725 0.000) 0.783 22.427 ( 0.011 0.473 0.000) 0.473 22.432 ( -0.081 -0.006 0.000) 0.081 22.434 ( 0.044 -0.221 0.000) 0.225 22.439 ( -0.043 -0.650 0.000) 0.651 30.801 ( 2.575 6.466 0.000) 6.960 30.848 ( 1.607 4.290 0.000) 4.581 30.888 ( 2.527 -1.992 0.000) 3.218 30.952 ( 0.919 -5.722 0.000) 5.795 31.447 ( -0.760 12.549 0.000) 12.572 31.731 ( -2.166 -15.098 0.000) 15.253 31.780 ( -5.723 5.188 0.000) 7.725 31.872 ( -5.672 -3.479 0.000) 6.654 32.297 ( 7.405 15.890 0.000) 17.531 32.620 ( 10.867 -15.785 0.000) 19.164 33.132 ( -5.591 13.351 0.000) 14.474 33.431 ( -4.196 -15.885 0.000) 16.430 ======================= Grid point 30 (19/80) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.367 6.436 0.000) 6.447 1.216 ( -1.841 -3.158 0.000) 3.655 1.226 ( -3.550 1.671 0.000) 3.923 1.288 ( -3.166 -4.080 0.000) 5.164 1.579 ( -1.031 16.682 0.000) 16.714 1.588 ( -2.855 2.781 0.000) 3.985 1.689 ( 5.860 -5.253 0.000) 7.870 1.899 ( -2.015 -12.567 0.000) 12.727 1.916 ( 1.752 3.759 0.000) 4.147 1.977 ( -5.122 6.046 0.000) 7.924 2.030 ( 1.911 -6.689 0.000) 6.957 2.088 ( -4.527 -6.021 0.000) 7.533 2.387 ( 2.037 5.707 0.000) 6.059 2.483 ( -2.294 3.000 0.000) 3.776 2.490 ( 0.111 -3.640 0.000) 3.642 2.501 ( -0.769 1.862 0.000) 2.015 2.713 ( 4.246 6.553 0.000) 7.809 2.800 ( 6.896 1.152 0.000) 6.991 2.889 ( -2.058 9.339 0.000) 9.563 3.001 ( 0.099 -1.284 0.000) 1.288 3.024 ( 6.634 -0.592 0.000) 6.660 3.159 ( 10.914 -9.999 0.000) 14.802 3.181 ( 0.881 7.966 0.000) 8.015 3.245 ( 4.651 1.023 0.000) 4.762 3.565 ( -0.392 4.501 0.000) 4.518 3.691 ( -5.630 3.700 0.000) 6.738 3.697 ( -1.671 -3.444 0.000) 3.828 3.752 ( -5.140 -1.948 0.000) 5.497 3.930 ( -1.692 4.296 0.000) 4.618 3.941 ( 1.140 1.745 0.000) 2.084 3.982 ( -6.440 -4.602 0.000) 7.915 3.988 ( -0.769 -1.199 0.000) 1.425 4.134 ( 2.454 -1.524 0.000) 2.889 4.175 ( 3.085 -6.695 0.000) 7.371 4.224 ( -1.915 2.725 0.000) 3.331 4.299 ( -2.590 -5.085 0.000) 5.707 10.055 ( 0.913 0.568 0.000) 1.075 10.073 ( 1.190 -1.211 0.000) 1.698 10.099 ( -1.182 1.064 0.000) 1.591 10.127 ( -1.360 -1.679 0.000) 2.161 10.301 ( 3.007 0.742 0.000) 3.097 10.315 ( 3.165 -0.546 0.000) 3.212 10.407 ( -2.073 1.747 0.000) 2.711 10.430 ( -2.324 -0.532 0.000) 2.384 14.764 ( -0.631 1.374 0.000) 1.512 14.794 ( -0.297 -1.506 0.000) 1.535 14.795 ( -2.274 1.387 0.000) 2.664 14.824 ( -1.801 -1.435 0.000) 2.303 14.992 ( 0.305 0.471 0.000) 0.561 14.999 ( 0.394 -0.242 0.000) 0.462 15.007 ( -0.505 0.681 0.000) 0.848 15.017 ( -0.563 -0.327 0.000) 0.651 15.201 ( 0.608 0.280 0.000) 0.670 15.204 ( 0.457 0.089 0.000) 0.465 15.208 ( 0.335 -0.418 0.000) 0.535 15.209 ( 0.213 -0.488 0.000) 0.533 22.427 ( 0.034 0.394 0.000) 0.395 22.430 ( -0.090 0.127 0.000) 0.155 22.435 ( 0.056 -0.343 0.000) 0.348 22.437 ( -0.070 -0.580 0.000) 0.585 30.862 ( 3.214 5.909 0.000) 6.726 30.884 ( 1.875 4.060 0.000) 4.472 30.945 ( 2.927 -2.043 0.000) 3.569 30.974 ( 1.147 -4.411 0.000) 4.558 31.442 ( 0.797 11.571 0.000) 11.598 31.634 ( -8.280 8.228 0.000) 11.673 31.687 ( -1.824 -12.336 0.000) 12.470 31.763 ( -5.419 -4.319 0.000) 6.930 32.495 ( 12.473 16.435 0.000) 20.632 32.864 ( 13.512 -19.716 0.000) 23.902 32.977 ( -10.331 14.591 0.000) 17.878 33.310 ( -8.374 -17.973 0.000) 19.828 ======================= Grid point 31 (20/80) ======================= q-point: (-0.50 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -3.912 2.968 0.000) 4.910 1.145 ( 3.912 2.968 0.000) 4.910 1.224 ( -2.429 -4.080 0.000) 4.748 1.224 ( 2.429 -4.080 0.000) 4.748 1.566 ( -0.277 11.544 0.000) 11.547 1.566 ( 0.277 11.544 0.000) 11.547 1.817 ( -6.565 -10.027 0.000) 11.985 1.817 ( 6.565 -10.027 0.000) 11.985 1.931 ( -0.465 3.134 0.000) 3.168 1.931 ( 0.465 3.134 0.000) 3.168 2.037 ( -0.325 -5.032 0.000) 5.043 2.037 ( 0.325 -5.032 0.000) 5.043 2.434 ( -2.591 4.298 0.000) 5.018 2.434 ( 2.591 4.298 0.000) 5.018 2.496 ( -0.254 -1.236 0.000) 1.262 2.496 ( 0.254 -1.236 0.000) 1.262 2.813 ( -5.271 9.484 0.000) 10.851 2.813 ( 5.271 9.484 0.000) 10.851 2.935 ( -6.265 0.135 0.000) 6.266 2.935 ( 6.265 0.135 0.000) 6.266 3.134 ( -4.606 5.570 0.000) 7.228 3.134 ( 4.606 5.570 0.000) 7.228 3.305 ( -1.887 -6.007 0.000) 6.297 3.305 ( 1.887 -6.007 0.000) 6.297 3.601 ( -3.286 2.067 0.000) 3.882 3.601 ( 3.286 2.067 0.000) 3.882 3.671 ( -1.523 -4.395 0.000) 4.652 3.671 ( 1.523 -4.395 0.000) 4.652 3.912 ( -0.585 3.880 0.000) 3.924 3.912 ( 0.585 3.880 0.000) 3.924 3.967 ( -1.339 -0.609 0.000) 1.471 3.967 ( 1.339 -0.609 0.000) 1.471 4.182 ( -2.420 0.511 0.000) 2.474 4.182 ( 2.420 0.511 0.000) 2.474 4.240 ( -3.448 -6.048 0.000) 6.962 4.240 ( 3.448 -6.048 0.000) 6.962 10.076 ( -1.195 0.827 0.000) 1.453 10.076 ( 1.195 0.827 0.000) 1.453 10.099 ( -1.470 -1.484 0.000) 2.089 10.099 ( 1.470 -1.484 0.000) 2.089 10.359 ( -2.848 1.243 0.000) 3.108 10.359 ( 2.848 1.243 0.000) 3.108 10.377 ( -3.130 -0.510 0.000) 3.172 10.377 ( 3.130 -0.510 0.000) 3.172 14.764 ( -0.809 1.546 0.000) 1.744 14.764 ( 0.809 1.546 0.000) 1.744 14.798 ( -0.791 -1.690 0.000) 1.866 14.798 ( 0.791 -1.690 0.000) 1.866 14.999 ( -0.370 0.584 0.000) 0.692 14.999 ( 0.370 0.584 0.000) 0.692 15.008 ( -0.461 -0.286 0.000) 0.543 15.008 ( 0.461 -0.286 0.000) 0.543 15.209 ( -0.093 -0.039 0.000) 0.100 15.209 ( 0.093 -0.039 0.000) 0.100 15.211 ( -0.007 -0.224 0.000) 0.224 15.211 ( 0.007 -0.224 0.000) 0.224 22.428 ( -0.067 0.270 0.000) 0.279 22.428 ( 0.067 0.270 0.000) 0.279 22.436 ( -0.072 -0.472 0.000) 0.477 22.436 ( 0.072 -0.472 0.000) 0.477 30.902 ( -0.527 4.665 0.000) 4.695 30.902 ( 0.527 4.665 0.000) 4.695 30.982 ( -0.677 -2.740 0.000) 2.822 30.982 ( 0.677 -2.740 0.000) 2.822 31.498 ( -5.246 10.286 0.000) 11.546 31.498 ( 5.246 10.286 0.000) 11.546 31.685 ( -2.063 -8.110 0.000) 8.368 31.685 ( 2.063 -8.110 0.000) 8.368 32.747 ( -13.114 15.861 0.000) 20.581 32.747 ( 13.114 15.861 0.000) 20.581 33.113 ( -11.930 -19.903 0.000) 23.204 33.113 ( 11.930 -19.903 0.000) 23.204 ======================= Grid point 63 (21/80) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 0.000 12.016) 12.016 0.435 ( 0.000 0.000 20.861) 20.861 0.803 ( 0.000 0.000 37.088) 37.088 1.178 ( 0.000 0.000 -3.931) 3.931 1.183 ( 0.000 0.000 3.041) 3.041 1.363 ( 0.000 0.000 2.356) 2.356 1.392 ( 0.000 0.000 5.118) 5.118 1.659 ( 0.000 0.000 -1.333) 1.333 1.669 ( 0.000 0.000 -1.819) 1.819 1.785 ( 0.000 0.000 -5.875) 5.875 2.075 ( 0.000 0.000 -0.390) 0.390 2.223 ( 0.000 0.000 -4.242) 4.242 2.350 ( 0.000 0.000 3.743) 3.743 2.353 ( 0.000 0.000 9.415) 9.415 2.387 ( 0.000 0.000 7.121) 7.121 2.559 ( 0.000 0.000 -0.035) 0.035 2.565 ( 0.000 0.000 10.443) 10.443 2.632 ( 0.000 0.000 -1.111) 1.111 2.667 ( 0.000 0.000 -4.510) 4.510 2.763 ( 0.000 0.000 -1.010) 1.010 3.016 ( 0.000 0.000 -2.752) 2.752 3.062 ( 0.000 0.000 -6.669) 6.669 3.338 ( 0.000 0.000 -3.847) 3.847 3.344 ( 0.000 0.000 5.582) 5.582 3.374 ( 0.000 0.000 -0.360) 0.360 3.523 ( 0.000 0.000 -0.252) 0.252 3.550 ( 0.000 0.000 0.384) 0.384 3.623 ( 0.000 0.000 -0.420) 0.420 3.650 ( 0.000 0.000 2.695) 2.695 3.776 ( 0.000 0.000 -0.160) 0.160 3.984 ( 0.000 0.000 3.722) 3.722 4.009 ( 0.000 0.000 -3.291) 3.291 4.318 ( 0.000 0.000 -1.922) 1.922 4.395 ( 0.000 0.000 -1.889) 1.889 4.701 ( 0.000 0.000 -1.753) 1.753 5.306 ( 0.000 0.000 -7.739) 7.739 10.070 ( 0.000 0.000 -0.573) 0.573 10.090 ( 0.000 0.000 -0.496) 0.496 10.143 ( 0.000 0.000 -0.206) 0.206 10.162 ( 0.000 0.000 1.114) 1.114 10.177 ( 0.000 0.000 -1.160) 1.160 10.285 ( 0.000 0.000 1.572) 1.572 10.368 ( 0.000 0.000 -1.051) 1.051 10.405 ( 0.000 0.000 -0.290) 0.290 14.752 ( 0.000 0.000 0.745) 0.745 14.787 ( 0.000 0.000 0.487) 0.487 14.875 ( 0.000 0.000 -0.590) 0.590 14.917 ( 0.000 0.000 -1.711) 1.711 14.966 ( 0.000 0.000 1.103) 1.103 15.007 ( 0.000 0.000 1.180) 1.180 15.014 ( 0.000 0.000 -0.650) 0.650 15.016 ( 0.000 0.000 -0.542) 0.542 15.176 ( 0.000 0.000 0.139) 0.139 15.188 ( 0.000 0.000 -0.573) 0.573 15.228 ( 0.000 0.000 1.133) 1.133 15.284 ( 0.000 0.000 -0.187) 0.187 22.417 ( 0.000 0.000 0.286) 0.286 22.455 ( 0.000 0.000 -0.057) 0.057 22.457 ( 0.000 0.000 0.140) 0.140 22.480 ( 0.000 0.000 -0.231) 0.231 30.116 ( 0.000 0.000 2.412) 2.412 30.144 ( 0.000 0.000 2.613) 2.613 30.651 ( 0.000 0.000 -2.404) 2.404 30.728 ( 0.000 0.000 -2.741) 2.741 31.188 ( 0.000 0.000 1.102) 1.102 31.207 ( 0.000 0.000 0.556) 0.556 31.878 ( 0.000 0.000 -0.450) 0.450 32.168 ( 0.000 0.000 -7.745) 7.745 32.618 ( 0.000 0.000 12.836) 12.836 33.004 ( 0.000 0.000 5.899) 5.899 33.582 ( 0.000 0.000 -2.469) 2.469 34.361 ( 0.000 0.000 -9.019) 9.019 ======================= Grid point 64 (22/80) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 13.798 0.000 6.487) 15.247 0.616 ( 14.801 0.000 15.782) 21.637 1.021 ( 19.193 0.000 22.085) 29.260 1.162 ( -1.962 0.000 1.040) 2.221 1.197 ( 1.510 0.000 -1.754) 2.315 1.370 ( -1.921 0.000 3.060) 3.613 1.441 ( 9.563 0.000 4.441) 10.544 1.704 ( 3.490 0.000 -0.988) 3.627 1.726 ( -0.712 0.000 -2.045) 2.165 1.828 ( 3.869 0.000 -4.031) 5.587 1.980 ( -3.504 0.000 -2.720) 4.436 2.172 ( -10.399 0.000 6.472) 12.249 2.275 ( -0.509 0.000 -0.664) 0.836 2.322 ( -3.003 0.000 7.371) 7.959 2.455 ( 6.193 0.000 4.662) 7.752 2.478 ( -5.998 0.000 1.275) 6.132 2.604 ( 1.224 0.000 2.039) 2.378 2.668 ( 0.674 0.000 1.445) 1.595 2.684 ( 2.969 0.000 -0.355) 2.990 2.769 ( 1.077 0.000 -2.226) 2.473 2.961 ( -3.917 0.000 -4.592) 6.036 3.090 ( 0.483 0.000 -3.460) 3.493 3.271 ( -8.829 0.000 0.538) 8.845 3.332 ( -0.442 0.000 4.389) 4.411 3.349 ( -5.743 0.000 -2.736) 6.361 3.503 ( -6.299 0.000 4.669) 7.841 3.519 ( -2.068 0.000 0.475) 2.122 3.552 ( 2.233 0.000 -0.119) 2.236 3.647 ( 1.602 0.000 -0.239) 1.619 3.826 ( 3.075 0.000 -0.088) 3.076 3.964 ( -0.412 0.000 2.337) 2.373 4.026 ( -0.871 0.000 0.632) 1.076 4.091 ( -9.286 0.000 3.351) 9.872 4.348 ( -2.741 0.000 1.634) 3.191 4.834 ( 11.550 0.000 -3.027) 11.940 5.470 ( 5.125 0.000 -16.634) 17.405 10.069 ( -0.107 0.000 -0.549) 0.559 10.082 ( -0.488 0.000 -0.551) 0.736 10.145 ( 0.212 0.000 -0.205) 0.295 10.172 ( 1.101 0.000 0.647) 1.278 10.176 ( -0.120 0.000 -0.980) 0.987 10.293 ( 0.797 0.000 1.329) 1.550 10.351 ( -1.734 0.000 -1.011) 2.008 10.397 ( -0.786 0.000 -0.231) 0.820 14.755 ( 0.245 0.000 0.730) 0.770 14.785 ( -0.235 0.000 0.507) 0.558 14.840 ( -1.391 0.000 0.901) 1.657 14.903 ( -1.248 0.000 -1.817) 2.204 14.970 ( 0.326 0.000 0.946) 1.000 15.007 ( -0.257 0.000 1.166) 1.194 15.014 ( -0.022 0.000 -0.645) 0.646 15.015 ( -0.042 0.000 -0.551) 0.552 15.192 ( 0.914 0.000 -0.758) 1.187 15.224 ( 1.117 0.000 -1.389) 1.782 15.237 ( 1.383 0.000 0.997) 1.705 15.307 ( 1.644 0.000 0.324) 1.676 22.419 ( 0.178 0.000 0.250) 0.307 22.449 ( -0.422 0.000 0.109) 0.436 22.461 ( 0.223 0.000 0.073) 0.234 22.479 ( -0.113 0.000 -0.220) 0.247 30.118 ( 0.206 0.000 2.421) 2.430 30.143 ( -0.177 0.000 2.595) 2.601 30.655 ( 0.460 0.000 -2.420) 2.463 30.722 ( -0.595 0.000 -2.712) 2.777 31.115 ( -2.322 0.000 2.458) 3.382 31.357 ( 10.193 0.000 0.308) 10.197 31.574 ( -27.907 0.000 25.169) 37.581 31.949 ( 6.151 0.000 -1.284) 6.284 32.440 ( -8.412 0.000 9.411) 12.622 32.898 ( -7.763 0.000 2.666) 8.208 34.228 ( 22.617 0.000 -24.226) 33.142 34.419 ( 6.172 0.000 -12.432) 13.880 ======================= Grid point 65 (23/80) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 13.688 0.000 2.952) 14.003 0.927 ( 16.993 0.000 11.122) 20.309 1.088 ( -6.006 0.000 1.357) 6.157 1.238 ( 2.530 0.000 -1.874) 3.149 1.331 ( -2.095 0.000 0.388) 2.130 1.375 ( 15.372 0.000 4.271) 15.954 1.552 ( -12.999 0.000 3.365) 13.427 1.731 ( 14.624 0.000 3.178) 14.965 1.794 ( 5.494 0.000 0.531) 5.520 1.901 ( 2.590 0.000 -0.231) 2.600 1.915 ( -4.647 0.000 5.406) 7.129 2.095 ( 4.571 0.000 0.348) 4.584 2.231 ( -2.623 0.000 2.734) 3.789 2.259 ( -2.515 0.000 3.228) 4.092 2.358 ( -6.095 0.000 1.718) 6.332 2.546 ( 1.353 0.000 0.503) 1.443 2.607 ( -0.126 0.000 -2.155) 2.159 2.725 ( 1.904 0.000 1.458) 2.398 2.742 ( 7.663 0.000 4.915) 9.103 2.812 ( 1.905 0.000 -4.923) 5.279 2.892 ( -1.833 0.000 -2.661) 3.231 2.961 ( -21.994 0.000 5.020) 22.559 3.049 ( -4.454 0.000 -1.396) 4.667 3.136 ( -11.212 0.000 1.189) 11.274 3.354 ( 2.660 0.000 2.101) 3.390 3.472 ( -2.720 0.000 0.805) 2.837 3.558 ( 6.919 0.000 2.055) 7.218 3.604 ( 2.827 0.000 -0.056) 2.828 3.666 ( 0.105 0.000 -0.137) 0.173 3.854 ( -5.922 0.000 2.440) 6.405 3.895 ( 1.062 0.000 0.183) 1.078 3.986 ( -1.253 0.000 -0.433) 1.326 4.109 ( 4.682 0.000 0.410) 4.700 4.287 ( -3.673 0.000 0.922) 3.787 5.076 ( 12.691 0.000 -5.692) 13.909 5.454 ( -5.320 0.000 -12.226) 13.334 10.068 ( 0.002 0.000 -0.578) 0.578 10.075 ( -0.293 0.000 -0.813) 0.864 10.151 ( 0.457 0.000 -0.226) 0.510 10.171 ( -0.407 0.000 -0.613) 0.735 10.204 ( 2.151 0.000 0.001) 2.151 10.307 ( -2.730 0.000 -0.844) 2.857 10.315 ( 1.454 0.000 0.790) 1.655 10.376 ( -1.401 0.000 -0.046) 1.402 14.761 ( 0.422 0.000 0.687) 0.807 14.779 ( -0.412 0.000 0.559) 0.694 14.833 ( 0.386 0.000 -0.240) 0.454 14.875 ( -1.526 0.000 -1.750) 2.322 14.977 ( 0.445 0.000 0.624) 0.766 14.998 ( -0.567 0.000 0.780) 0.964 15.013 ( -0.012 0.000 -0.630) 0.631 15.014 ( -0.052 0.000 -0.574) 0.577 15.210 ( 0.867 0.000 -0.510) 1.006 15.230 ( -0.095 0.000 -0.628) 0.636 15.271 ( 1.911 0.000 1.657) 2.530 15.322 ( -0.157 0.000 2.034) 2.040 22.424 ( 0.336 0.000 0.208) 0.395 22.440 ( -0.474 0.000 0.140) 0.494 22.466 ( 0.270 0.000 -0.013) 0.270 22.476 ( -0.214 0.000 -0.181) 0.280 30.124 ( 0.347 0.000 2.448) 2.473 30.138 ( -0.318 0.000 2.549) 2.568 30.668 ( 0.845 0.000 -2.468) 2.609 30.707 ( -0.981 0.000 -2.637) 2.814 31.100 ( 0.664 0.000 4.684) 4.731 31.253 ( -9.213 0.000 15.343) 17.896 31.588 ( 13.546 0.000 1.262) 13.605 32.053 ( -0.825 0.000 -3.632) 3.724 32.305 ( -0.741 0.000 8.650) 8.682 32.706 ( -11.871 0.000 1.666) 11.987 34.436 ( 5.729 0.000 -11.047) 12.444 34.528 ( 2.531 0.000 -15.383) 15.590 ======================= Grid point 66 (24/80) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -10.379 0.000 1.564) 10.496 0.930 ( 10.379 0.000 1.564) 10.496 1.252 ( -16.488 0.000 7.290) 18.027 1.252 ( 16.488 0.000 7.290) 18.027 1.287 ( -2.481 0.000 -1.143) 2.732 1.287 ( 2.481 0.000 -1.143) 2.732 1.644 ( -12.124 0.000 0.672) 12.143 1.644 ( 12.124 0.000 0.672) 12.143 1.890 ( -3.655 0.000 1.837) 4.090 1.890 ( 3.655 0.000 1.837) 4.090 2.070 ( -8.075 0.000 -1.344) 8.186 2.070 ( 8.075 0.000 -1.344) 8.186 2.263 ( -3.142 0.000 1.086) 3.324 2.263 ( 3.142 0.000 1.086) 3.324 2.415 ( -18.294 0.000 8.141) 20.023 2.415 ( 18.294 0.000 8.141) 20.023 2.634 ( -5.164 0.000 0.852) 5.234 2.634 ( 5.164 0.000 0.852) 5.234 2.776 ( -3.352 0.000 -1.373) 3.622 2.776 ( 3.352 0.000 -1.373) 3.622 2.927 ( -10.599 0.000 2.584) 10.910 2.927 ( 10.599 0.000 2.584) 10.910 2.948 ( -5.335 0.000 -1.833) 5.642 2.948 ( 5.335 0.000 -1.833) 5.642 3.415 ( -3.262 0.000 1.197) 3.474 3.415 ( 3.262 0.000 1.197) 3.474 3.650 ( -1.724 0.000 -0.088) 1.726 3.650 ( 1.724 0.000 -0.088) 1.726 3.706 ( -8.010 0.000 2.600) 8.421 3.706 ( 8.010 0.000 2.600) 8.421 3.947 ( -2.672 0.000 -1.278) 2.962 3.947 ( 2.672 0.000 -1.278) 2.962 4.205 ( -4.843 0.000 0.657) 4.888 4.205 ( 4.843 0.000 0.657) 4.888 5.300 ( -10.211 0.000 -8.597) 13.348 5.300 ( 10.211 0.000 -8.597) 13.348 10.070 ( -0.215 0.000 -0.728) 0.759 10.070 ( 0.215 0.000 -0.728) 0.759 10.162 ( -0.561 0.000 -0.340) 0.656 10.162 ( 0.561 0.000 -0.340) 0.656 10.252 ( -2.786 0.000 -0.508) 2.832 10.252 ( 2.786 0.000 -0.508) 2.832 10.346 ( -1.670 0.000 0.291) 1.696 10.346 ( 1.670 0.000 0.291) 1.696 14.770 ( -0.483 0.000 0.625) 0.790 14.770 ( 0.483 0.000 0.625) 0.790 14.849 ( -1.191 0.000 -1.207) 1.696 14.849 ( 1.191 0.000 -1.207) 1.696 14.987 ( -0.588 0.000 0.499) 0.771 14.987 ( 0.588 0.000 0.499) 0.771 15.014 ( -0.024 0.000 -0.605) 0.605 15.014 ( 0.024 0.000 -0.605) 0.605 15.224 ( -0.515 0.000 -0.497) 0.715 15.224 ( 0.515 0.000 -0.497) 0.715 15.305 ( -1.469 0.000 2.481) 2.883 15.305 ( 1.469 0.000 2.481) 2.883 22.431 ( -0.451 0.000 0.168) 0.481 22.431 ( 0.451 0.000 0.168) 0.481 22.471 ( -0.274 0.000 -0.110) 0.295 22.471 ( 0.274 0.000 -0.110) 0.295 30.131 ( -0.384 0.000 2.494) 2.523 30.131 ( 0.384 0.000 2.494) 2.523 30.687 ( -1.054 0.000 -2.546) 2.756 30.687 ( 1.054 0.000 -2.546) 2.756 31.139 ( -3.544 0.000 8.457) 9.169 31.139 ( 3.544 0.000 8.457) 9.169 31.862 ( -14.221 0.000 0.799) 14.243 31.862 ( 14.221 0.000 0.799) 14.243 32.464 ( -12.497 0.000 2.750) 12.796 32.464 ( 12.497 0.000 2.750) 12.796 34.519 ( -2.813 0.000 -11.371) 11.714 34.519 ( 2.813 0.000 -11.371) 11.714 ======================= Grid point 70 (25/80) ======================= q-point: ( 0.00 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.000 15.679 11.174) 19.253 0.580 ( 0.000 12.746 15.130) 19.783 0.924 ( 0.000 12.088 19.217) 22.703 1.238 ( 0.000 4.611 -2.789) 5.389 1.255 ( 0.000 0.208 2.773) 2.781 1.317 ( 0.000 10.758 4.718) 11.747 1.590 ( 0.000 -4.433 -1.101) 4.567 1.723 ( 0.000 -1.792 -4.299) 4.658 1.800 ( 0.000 20.195 -6.705) 21.279 1.853 ( 0.000 10.525 -1.211) 10.595 2.078 ( 0.000 -0.068 -0.454) 0.459 2.196 ( 0.000 -0.590 -1.736) 1.834 2.302 ( 0.000 -2.007 7.015) 7.297 2.333 ( 0.000 0.139 4.997) 4.999 2.455 ( 0.000 0.064 9.923) 9.923 2.537 ( 0.000 3.205 3.557) 4.787 2.575 ( 0.000 1.019 0.035) 1.020 2.635 ( 0.000 -3.277 -6.021) 6.855 2.723 ( 0.000 5.722 0.877) 5.789 2.754 ( 0.000 -1.211 -0.697) 1.397 2.996 ( 0.000 -1.943 -2.306) 3.015 3.013 ( 0.000 -4.273 -5.383) 6.873 3.242 ( 0.000 -8.132 4.906) 9.498 3.338 ( 0.000 -3.347 0.317) 3.362 3.365 ( 0.000 2.858 -5.152) 5.891 3.544 ( 0.000 1.671 -2.139) 2.715 3.569 ( 0.000 1.626 -0.166) 1.634 3.650 ( 0.000 3.568 1.138) 3.745 3.796 ( 0.000 1.995 1.765) 2.663 3.796 ( 0.000 7.598 -3.978) 8.577 4.007 ( 0.000 1.588 2.933) 3.335 4.011 ( 0.000 0.258 -2.365) 2.379 4.308 ( 0.000 -1.310 -1.957) 2.355 4.363 ( 0.000 -3.063 -1.927) 3.619 4.643 ( 0.000 -5.302 -1.562) 5.527 5.127 ( 0.000 -11.915 2.943) 12.273 10.063 ( 0.000 -0.592 -0.470) 0.757 10.078 ( 0.000 -0.666 -0.860) 1.088 10.145 ( 0.000 -0.942 1.275) 1.585 10.147 ( 0.000 0.406 -0.111) 0.421 10.209 ( 0.000 2.138 -1.614) 2.679 10.290 ( 0.000 0.576 1.726) 1.820 10.350 ( 0.000 -1.708 -1.081) 2.021 10.417 ( 0.000 1.048 -0.395) 1.120 14.757 ( 0.000 0.402 0.601) 0.723 14.790 ( 0.000 0.152 -0.401) 0.429 14.871 ( 0.000 -0.131 0.472) 0.490 14.911 ( 0.000 -0.513 -1.491) 1.577 14.969 ( 0.000 0.586 0.800) 0.992 15.001 ( 0.000 -0.487 1.212) 1.307 15.019 ( 0.000 0.271 -0.545) 0.609 15.027 ( 0.000 0.212 0.119) 0.243 15.178 ( 0.000 0.131 0.120) 0.178 15.187 ( 0.000 -0.048 -0.518) 0.520 15.223 ( 0.000 -0.419 1.073) 1.152 15.274 ( 0.000 -0.922 -0.141) 0.933 22.417 ( 0.000 -0.030 0.246) 0.248 22.450 ( 0.000 -0.346 0.020) 0.347 22.454 ( 0.000 -0.286 0.138) 0.318 22.476 ( 0.000 -0.371 -0.225) 0.434 30.190 ( 0.000 6.769 1.560) 6.947 30.490 ( 0.000 18.679 -20.305) 27.590 30.684 ( 0.000 2.927 -2.857) 4.090 30.742 ( 0.000 1.296 -0.968) 1.617 31.201 ( 0.000 1.021 1.247) 1.612 31.269 ( 0.000 5.862 -2.373) 6.324 31.864 ( 0.000 -1.437 0.421) 1.497 32.174 ( 0.000 0.319 -6.439) 6.447 32.592 ( 0.000 -2.627 11.692) 11.983 32.956 ( 0.000 -3.951 6.635) 7.722 33.289 ( 0.000 -16.928 15.481) 22.939 34.259 ( 0.000 -8.810 -7.705) 11.704 ======================= Grid point 71 (26/80) ======================= q-point: ( 0.17 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 7.587 13.735 7.985) 17.606 0.706 ( 10.550 7.687 16.073) 20.706 1.061 ( 10.718 4.866 5.608) 13.039 1.213 ( -1.150 3.961 0.799) 4.202 1.323 ( 1.663 5.928 1.111) 6.256 1.362 ( 9.103 7.684 7.029) 13.832 1.601 ( 1.158 -0.156 2.216) 2.505 1.741 ( 1.552 4.764 -5.613) 7.524 1.818 ( -1.256 9.262 -2.400) 9.650 1.888 ( 2.766 8.499 0.213) 8.940 1.946 ( -5.091 -0.653 -1.325) 5.301 2.160 ( -9.253 -1.212 7.138) 11.749 2.263 ( 0.159 -0.358 -1.377) 1.432 2.376 ( 1.035 3.706 4.454) 5.886 2.446 ( -1.816 -0.412 6.524) 6.785 2.496 ( 0.326 1.901 0.210) 1.940 2.620 ( 1.140 0.423 -3.058) 3.290 2.645 ( 2.269 -0.927 4.031) 4.718 2.705 ( -0.997 1.044 0.538) 1.540 2.768 ( 1.262 0.085 -2.131) 2.478 2.928 ( -3.854 -2.561 -4.068) 6.161 3.064 ( 1.423 -2.050 -2.243) 3.356 3.216 ( -3.757 -6.711 4.560) 8.941 3.288 ( -5.838 -0.697 0.951) 5.955 3.368 ( 0.418 2.523 -4.862) 5.494 3.528 ( -1.695 0.956 -0.245) 1.961 3.567 ( 0.809 1.664 -0.909) 2.062 3.627 ( -2.835 5.964 3.722) 7.580 3.723 ( -2.458 5.779 -5.476) 8.332 3.845 ( 1.904 1.798 0.786) 2.734 3.976 ( -0.812 1.066 1.872) 2.302 4.050 ( 2.209 1.485 0.052) 2.662 4.123 ( -11.465 3.167 3.180) 12.312 4.335 ( -2.243 -1.259 1.201) 2.838 4.755 ( 9.907 -7.295 -2.696) 12.595 5.248 ( 5.766 -17.224 -6.726) 19.369 10.062 ( -0.119 -0.609 -0.457) 0.771 10.077 ( -0.142 -0.326 -0.936) 1.001 10.153 ( 0.747 -0.991 0.968) 1.574 10.158 ( 0.780 0.853 -0.378) 1.216 10.212 ( 0.252 2.301 -1.477) 2.746 10.295 ( 0.508 0.239 1.384) 1.494 10.336 ( -1.345 -1.366 -0.976) 2.151 10.409 ( -0.828 1.007 -0.341) 1.348 14.756 ( -0.039 0.120 0.584) 0.598 14.785 ( -0.591 0.050 -0.073) 0.598 14.843 ( -1.475 0.304 0.971) 1.792 14.898 ( -1.207 -0.463 -1.590) 2.049 14.971 ( 0.207 0.344 0.833) 0.925 15.001 ( -0.143 -0.448 1.262) 1.347 15.017 ( -0.230 0.157 -0.482) 0.556 15.018 ( -0.308 0.136 -0.129) 0.360 15.187 ( 1.005 -0.409 -0.454) 1.176 15.217 ( 1.508 -0.589 -0.769) 1.793 15.229 ( 0.684 -0.553 1.275) 1.549 15.286 ( 1.011 -1.527 0.662) 1.948 22.418 ( 0.156 -0.050 0.226) 0.279 22.446 ( -0.350 -0.284 0.068) 0.455 22.458 ( 0.226 -0.310 0.068) 0.390 22.475 ( -0.111 -0.369 -0.214) 0.441 30.198 ( 0.808 7.233 1.416) 7.415 30.433 ( -5.026 18.684 -14.203) 24.002 30.691 ( 0.714 3.153 -2.857) 4.315 30.744 ( 0.092 2.008 -1.120) 2.301 31.148 ( -2.464 2.877 1.093) 3.942 31.389 ( 9.444 3.192 -0.219) 9.971 31.641 ( -26.915 5.534 20.400) 34.223 31.956 ( 4.894 1.164 -0.235) 5.036 32.448 ( -8.659 0.275 9.140) 12.594 32.850 ( -7.298 -3.979 3.042) 8.851 33.901 ( 30.125 -25.909 -10.408) 41.074 34.288 ( 2.750 -9.925 -7.648) 12.828 ======================= Grid point 72 (27/80) ======================= q-point: ( 0.33 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 10.026 8.339 4.157) 13.687 0.945 ( 13.513 1.823 12.014) 18.173 1.098 ( -4.485 1.020 0.976) 4.702 1.303 ( 7.065 4.402 -1.576) 8.472 1.345 ( -0.713 4.277 1.039) 4.459 1.537 ( 3.945 7.601 2.528) 8.929 1.611 ( -6.281 7.249 2.155) 9.830 1.737 ( 9.478 0.242 4.635) 10.553 1.797 ( -0.358 -0.450 -3.424) 3.472 1.928 ( -0.984 2.959 0.893) 3.244 1.978 ( 5.531 6.721 3.911) 9.543 2.041 ( 0.117 -0.510 2.862) 2.909 2.208 ( -4.598 -2.099 0.870) 5.128 2.320 ( -5.697 1.530 -0.074) 5.899 2.422 ( 0.648 7.106 3.914) 8.139 2.522 ( -0.087 -3.065 2.076) 3.703 2.638 ( 1.409 2.990 -0.851) 3.413 2.698 ( 0.657 -2.291 1.396) 2.762 2.748 ( 7.858 0.708 3.664) 8.699 2.783 ( -0.692 -1.372 -3.703) 4.009 2.877 ( -0.615 -1.460 -1.210) 1.993 3.019 ( -11.499 1.277 1.242) 11.636 3.048 ( -6.369 3.260 0.520) 7.173 3.139 ( -9.173 0.815 1.092) 9.274 3.389 ( 2.798 2.995 -1.078) 4.238 3.537 ( -0.940 2.581 -0.542) 2.799 3.555 ( 1.278 1.137 -1.112) 2.040 3.637 ( 3.393 3.225 1.734) 4.992 3.692 ( -0.874 2.659 -1.966) 3.420 3.878 ( -1.226 1.673 2.542) 3.281 3.915 ( -3.066 2.462 2.060) 4.439 3.996 ( -2.298 1.127 0.273) 2.574 4.119 ( 4.450 1.032 0.710) 4.623 4.281 ( -3.353 -0.577 0.925) 3.526 4.964 ( 10.908 -10.454 -4.986) 15.910 5.268 ( -3.152 -16.443 -8.609) 18.826 10.061 ( 0.096 -0.491 -0.529) 0.728 10.072 ( -0.335 -0.195 -0.826) 0.913 10.170 ( 0.760 0.684 -0.034) 1.023 10.173 ( 0.820 0.154 0.036) 0.835 10.219 ( 0.665 1.911 -1.099) 2.302 10.288 ( -1.935 -1.229 -0.614) 2.374 10.325 ( 1.044 0.492 0.454) 1.240 10.386 ( -1.478 0.888 -0.165) 1.732 14.756 ( 0.081 -0.447 0.544) 0.709 14.770 ( -0.734 -0.630 0.509) 1.093 14.834 ( 0.301 0.119 -0.175) 0.368 14.871 ( -1.411 -0.348 -1.555) 2.128 14.976 ( 0.372 0.108 0.749) 0.843 14.995 ( -0.488 -0.278 1.029) 1.172 15.014 ( -0.072 -0.045 -0.411) 0.420 15.016 ( -0.111 0.058 -0.409) 0.428 15.207 ( 0.937 -0.274 -0.406) 1.057 15.227 ( -0.030 -0.271 -0.590) 0.650 15.255 ( 1.689 -1.304 1.790) 2.785 15.298 ( -0.031 -1.905 1.877) 2.674 22.423 ( 0.306 -0.096 0.183) 0.370 22.438 ( -0.433 -0.219 0.096) 0.494 22.462 ( 0.261 -0.327 -0.021) 0.419 22.472 ( -0.209 -0.363 -0.179) 0.456 30.221 ( 1.705 8.717 0.799) 8.918 30.336 ( -4.533 15.501 -5.262) 16.986 30.710 ( 1.134 3.748 -2.791) 4.809 30.742 ( -0.295 3.443 -1.626) 3.819 31.126 ( 0.322 2.518 3.940) 4.687 31.295 ( -10.624 4.304 16.878) 20.402 31.609 ( 13.168 2.135 0.556) 13.351 32.065 ( 0.400 1.263 -2.882) 3.172 32.293 ( -2.525 -1.320 8.584) 9.044 32.669 ( -11.253 -2.998 1.945) 11.807 34.256 ( 9.595 -19.559 -12.175) 24.957 34.344 ( 2.339 -12.930 -8.296) 15.539 ======================= Grid point 73 (28/80) ======================= q-point: (-0.50 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -7.990 3.453 1.959) 8.922 0.964 ( 7.990 3.453 1.959) 8.922 1.215 ( -11.929 -0.689 6.875) 13.786 1.215 ( 11.929 -0.689 6.875) 13.786 1.424 ( -6.065 8.349 0.148) 10.321 1.424 ( 6.065 8.349 0.148) 10.321 1.698 ( -7.667 5.186 0.123) 9.257 1.698 ( 7.667 5.186 0.123) 9.257 1.889 ( -3.882 -0.714 -0.129) 3.949 1.889 ( 3.882 -0.714 -0.129) 3.949 2.096 ( -2.354 1.026 -0.281) 2.584 2.096 ( 2.354 1.026 -0.281) 2.584 2.177 ( -7.964 -1.388 3.669) 8.878 2.177 ( 7.964 -1.388 3.669) 8.878 2.483 ( -4.034 1.347 4.311) 6.056 2.483 ( 4.034 1.347 4.311) 6.056 2.718 ( -7.157 6.986 1.789) 10.160 2.718 ( 7.157 6.986 1.789) 10.160 2.736 ( -4.716 -2.887 0.330) 5.539 2.736 ( 4.716 -2.887 0.330) 5.539 2.932 ( -6.086 1.463 -0.348) 6.270 2.932 ( 6.086 1.463 -0.348) 6.270 2.972 ( -1.538 2.210 -0.116) 2.694 2.972 ( 1.538 2.210 -0.116) 2.694 3.464 ( -4.349 3.969 -0.768) 5.938 3.464 ( 4.349 3.969 -0.768) 5.938 3.627 ( -3.331 -1.273 -1.718) 3.958 3.627 ( 3.331 -1.273 -1.718) 3.958 3.761 ( -6.482 4.492 3.839) 8.772 3.761 ( 6.482 4.492 3.839) 8.772 3.951 ( -2.661 0.459 -0.383) 2.727 3.951 ( 2.661 0.459 -0.383) 2.727 4.207 ( -4.380 0.148 0.715) 4.441 4.207 ( 4.380 0.148 0.715) 4.441 5.152 ( -8.324 -13.583 -7.108) 17.445 5.152 ( 8.324 -13.583 -7.108) 17.445 10.065 ( -0.326 -0.321 -0.658) 0.801 10.065 ( 0.326 -0.321 -0.658) 0.801 10.179 ( -0.201 1.105 -0.152) 1.133 10.179 ( 0.201 1.105 -0.152) 1.133 10.245 ( -2.071 -0.198 -0.816) 2.235 10.245 ( 2.071 -0.198 -0.816) 2.235 10.354 ( -1.735 0.711 0.163) 1.881 10.354 ( 1.735 0.711 0.163) 1.881 14.760 ( -0.345 -0.846 0.530) 1.056 14.760 ( 0.345 -0.846 0.530) 1.056 14.847 ( -1.017 -0.111 -1.072) 1.481 14.847 ( 1.017 -0.111 -1.072) 1.481 14.985 ( -0.501 -0.079 0.770) 0.922 14.985 ( 0.501 -0.079 0.770) 0.922 15.014 ( -0.056 -0.034 -0.424) 0.429 15.014 ( 0.056 -0.034 -0.424) 0.429 15.221 ( -0.513 -0.221 -0.433) 0.707 15.221 ( 0.513 -0.221 -0.433) 0.707 15.285 ( -1.228 -1.687 2.249) 3.068 15.285 ( 1.228 -1.687 2.249) 3.068 22.430 ( -0.415 -0.156 0.135) 0.464 22.430 ( 0.415 -0.156 0.135) 0.464 22.467 ( -0.265 -0.348 -0.112) 0.451 22.467 ( 0.265 -0.348 -0.112) 0.451 30.265 ( -2.891 11.467 -0.903) 11.860 30.265 ( 2.891 11.467 -0.903) 11.860 30.731 ( -0.937 4.135 -2.362) 4.853 30.731 ( 0.937 4.135 -2.362) 4.853 31.165 ( -3.905 2.624 9.045) 10.195 31.165 ( 3.905 2.624 9.045) 10.195 31.879 ( -14.163 1.623 1.004) 14.291 31.879 ( 14.163 1.623 1.004) 14.291 32.438 ( -12.084 -2.237 2.889) 12.625 32.438 ( 12.084 -2.237 2.889) 12.625 34.354 ( -1.718 -15.183 -9.728) 18.114 34.354 ( 1.718 -15.183 -9.728) 18.114 ======================= Grid point 77 (29/80) ======================= q-point: ( 0.00 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 9.204 14.002) 16.756 0.897 ( 0.000 17.379 8.580) 19.382 1.158 ( 0.000 6.906 -7.487) 10.186 1.302 ( 0.000 0.355 -3.899) 3.915 1.364 ( 0.000 11.705 7.063) 13.671 1.518 ( 0.000 -2.399 1.691) 2.935 1.605 ( 0.000 16.011 11.119) 19.493 1.634 ( 0.000 -3.654 2.247) 4.290 2.048 ( 0.000 -2.960 0.576) 3.015 2.054 ( 0.000 4.359 -2.980) 5.280 2.161 ( 0.000 15.280 -5.967) 16.404 2.237 ( 0.000 -1.047 3.426) 3.582 2.316 ( 0.000 3.428 8.061) 8.759 2.353 ( 0.000 3.736 1.676) 4.095 2.470 ( 0.000 9.116 4.590) 10.206 2.533 ( 0.000 -6.179 -7.560) 9.763 2.595 ( 0.000 1.032 0.197) 1.051 2.670 ( 0.000 6.546 -0.483) 6.564 2.712 ( 0.000 -2.693 -0.564) 2.752 2.822 ( 0.000 3.435 0.182) 3.440 2.937 ( 0.000 -2.321 -1.453) 2.739 2.944 ( 0.000 -2.732 -0.886) 2.872 3.049 ( 0.000 -10.316 5.208) 11.556 3.241 ( 0.000 -6.056 1.975) 6.370 3.430 ( 0.000 3.083 -8.234) 8.793 3.578 ( 0.000 0.727 -2.829) 2.921 3.601 ( 0.000 1.813 -3.905) 4.306 3.732 ( 0.000 4.189 0.220) 4.194 3.854 ( 0.000 3.528 4.595) 5.793 3.908 ( 0.000 3.172 -3.641) 4.829 4.020 ( 0.000 0.633 0.313) 0.706 4.057 ( 0.000 4.143 3.359) 5.333 4.260 ( 0.000 -3.373 -2.089) 3.967 4.276 ( 0.000 -5.245 -1.933) 5.590 4.515 ( 0.000 -6.397 -1.132) 6.496 4.885 ( 0.000 -12.307 4.930) 13.258 10.050 ( 0.000 -0.665 -0.230) 0.704 10.069 ( 0.000 -0.340 -1.271) 1.316 10.127 ( 0.000 -0.812 1.352) 1.577 10.158 ( 0.000 0.568 0.079) 0.574 10.241 ( 0.000 0.700 -1.381) 1.548 10.304 ( 0.000 -2.619 -1.079) 2.833 10.321 ( 0.000 2.704 1.017) 2.888 10.442 ( 0.000 1.317 -0.635) 1.462 14.766 ( 0.000 0.445 0.284) 0.528 14.793 ( 0.000 0.187 -0.915) 0.934 14.872 ( 0.000 0.254 1.037) 1.068 14.900 ( 0.000 -0.497 -0.873) 1.005 14.987 ( 0.000 1.015 0.478) 1.122 14.992 ( 0.000 -0.371 1.157) 1.215 15.019 ( 0.000 -0.763 0.698) 1.035 15.025 ( 0.000 0.259 -0.601) 0.655 15.181 ( 0.000 0.192 0.092) 0.213 15.186 ( 0.000 -0.033 -0.342) 0.344 15.212 ( 0.000 -0.606 0.861) 1.053 15.250 ( 0.000 -1.347 -0.048) 1.348 22.417 ( 0.000 0.045 0.151) 0.157 22.443 ( 0.000 -0.327 -0.036) 0.329 22.447 ( 0.000 -0.406 0.141) 0.430 22.466 ( 0.000 -0.622 -0.199) 0.653 30.359 ( 0.000 8.898 -1.191) 8.978 30.743 ( 0.000 3.102 -9.907) 10.381 30.757 ( 0.000 8.663 -14.384) 16.791 30.782 ( 0.000 2.849 2.921) 4.080 31.217 ( 0.000 0.371 2.282) 2.312 31.421 ( 0.000 7.971 -10.250) 12.985 31.828 ( 0.000 -1.587 2.815) 3.232 32.166 ( 0.000 -1.562 -2.390) 2.855 32.507 ( 0.000 -5.481 11.933) 13.131 32.898 ( 0.000 -0.230 6.183) 6.188 33.040 ( 0.000 -8.810 14.980) 17.378 34.025 ( 0.000 -13.656 -6.989) 15.341 ======================= Grid point 78 (30/80) ======================= q-point: ( 0.17 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 6.023 7.441 12.799) 15.983 0.941 ( 3.621 15.991 9.851) 19.128 1.159 ( -0.452 3.233 -5.052) 6.015 1.328 ( 3.143 4.822 -3.479) 6.725 1.404 ( 2.255 5.592 4.289) 7.399 1.535 ( 0.597 -1.525 3.921) 4.249 1.601 ( 6.006 7.654 4.279) 10.629 1.745 ( 5.421 1.846 3.931) 6.946 1.911 ( -7.894 1.112 -0.011) 7.972 2.106 ( -0.094 1.389 2.736) 3.069 2.116 ( -4.461 11.737 -1.969) 12.710 2.191 ( -4.303 11.259 -0.705) 12.074 2.252 ( 0.278 -1.263 1.535) 2.008 2.396 ( -0.656 0.114 6.039) 6.075 2.492 ( -4.854 -1.706 -3.467) 6.204 2.537 ( 2.243 6.804 0.415) 7.177 2.585 ( 4.868 1.224 -0.606) 5.056 2.688 ( -2.916 -1.941 -0.166) 3.507 2.704 ( 1.995 2.660 2.255) 4.018 2.788 ( -0.861 0.557 0.652) 1.215 2.888 ( -1.913 0.581 -0.973) 2.223 3.004 ( 1.342 -3.861 -0.605) 4.132 3.102 ( 4.645 -3.767 2.248) 6.389 3.241 ( -0.283 -3.792 0.453) 3.829 3.436 ( 0.595 3.241 -6.755) 7.516 3.545 ( -2.496 1.022 -3.170) 4.162 3.598 ( -0.191 1.116 -3.001) 3.207 3.741 ( 0.190 5.004 2.494) 5.594 3.819 ( -3.804 4.148 -2.384) 6.112 3.887 ( -0.520 1.987 1.318) 2.440 4.001 ( -1.127 1.170 1.472) 2.192 4.091 ( 2.468 3.012 1.730) 4.261 4.171 ( -6.186 0.481 -0.132) 6.206 4.295 ( -0.442 -2.848 0.183) 2.888 4.573 ( 5.446 -9.484 -2.057) 11.128 4.892 ( 0.143 -16.950 1.107) 16.987 10.049 ( 0.012 -0.564 -0.268) 0.624 10.071 ( 0.135 -0.195 -1.205) 1.228 10.130 ( 0.448 -1.105 1.261) 1.735 10.173 ( 1.237 0.568 -0.120) 1.367 10.250 ( 0.787 0.821 -1.520) 1.898 10.294 ( -0.943 -1.411 -1.084) 2.014 10.323 ( 0.177 1.769 0.962) 2.021 10.433 ( -0.962 1.236 -0.595) 1.675 14.758 ( -0.640 0.124 0.302) 0.719 14.788 ( -0.771 0.247 -0.685) 1.060 14.850 ( -1.596 0.370 1.161) 2.008 14.888 ( -1.129 -0.466 -0.947) 1.546 14.985 ( -0.099 0.893 0.667) 1.119 14.993 ( -0.038 -0.331 1.267) 1.310 15.013 ( -0.354 -0.582 0.315) 0.750 15.022 ( -0.279 0.199 -0.577) 0.672 15.181 ( 0.760 -0.102 -0.004) 0.767 15.206 ( 1.042 -0.431 0.036) 1.128 15.218 ( 0.461 -0.550 0.580) 0.922 15.255 ( 0.425 -1.520 0.421) 1.633 22.418 ( 0.113 0.024 0.140) 0.181 22.439 ( -0.292 -0.296 0.015) 0.416 22.450 ( 0.190 -0.435 0.061) 0.479 22.465 ( -0.104 -0.616 -0.191) 0.654 30.375 ( 1.677 9.167 -1.679) 9.469 30.710 ( -4.136 8.758 -16.922) 19.498 30.758 ( 1.360 2.759 -4.849) 5.742 30.808 ( 1.952 4.764 1.417) 5.340 31.203 ( -1.104 1.978 0.496) 2.319 31.484 ( 6.197 5.446 -5.225) 9.766 31.741 ( -14.482 3.853 10.672) 18.398 32.012 ( -0.222 3.978 3.479) 5.289 32.417 ( -8.348 -3.839 10.601) 14.028 32.797 ( -6.684 0.325 2.658) 7.200 33.410 ( 23.648 -20.813 2.757) 31.622 34.032 ( 0.444 -14.853 -6.833) 16.356 ======================= Grid point 79 (31/80) ======================= q-point: ( 0.33 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 8.940 5.919 9.139) 14.088 1.017 ( 4.481 10.415 7.591) 13.645 1.134 ( -1.630 2.313 0.985) 2.996 1.352 ( -2.955 0.247 6.357) 7.015 1.467 ( 4.443 7.064 -4.438) 9.452 1.557 ( 0.742 -4.762 3.354) 5.872 1.736 ( 0.886 2.784 1.151) 3.140 1.773 ( 4.673 3.286 0.811) 5.770 1.827 ( -1.816 2.590 1.525) 3.512 2.024 ( -2.157 6.009 3.201) 7.142 2.129 ( 2.235 6.019 2.398) 6.854 2.141 ( -2.159 7.629 -2.382) 8.279 2.224 ( -2.419 7.804 -0.461) 8.183 2.374 ( -6.803 2.518 -0.710) 7.289 2.410 ( 2.731 -4.246 5.627) 7.560 2.519 ( -2.102 0.285 -1.168) 2.422 2.625 ( -2.588 -4.027 0.514) 4.815 2.683 ( -2.678 -4.027 3.498) 5.968 2.754 ( 7.317 4.501 3.351) 9.221 2.805 ( 2.007 -0.152 -0.013) 2.013 2.908 ( 4.572 8.584 -1.079) 9.785 3.003 ( -0.161 -0.254 -1.631) 1.659 3.138 ( -2.732 1.452 0.799) 3.195 3.202 ( -4.656 5.504 -1.544) 7.373 3.458 ( 2.170 3.318 -4.593) 6.068 3.527 ( 2.045 -0.748 -2.728) 3.490 3.586 ( -1.673 -0.095 -2.433) 2.954 3.724 ( -4.624 3.907 -4.118) 7.321 3.765 ( 2.468 4.534 2.335) 5.666 3.907 ( 2.106 1.614 3.449) 4.351 3.968 ( -2.868 1.474 1.934) 3.760 4.046 ( -5.435 3.628 1.945) 6.818 4.151 ( 3.036 1.980 1.203) 3.819 4.263 ( -2.452 -1.252 1.328) 3.057 4.694 ( 6.450 -14.771 -3.576) 16.509 4.873 ( -2.261 -20.608 -3.031) 20.952 10.052 ( 0.306 -0.352 -0.353) 0.585 10.069 ( -0.355 -0.031 -0.841) 0.913 10.147 ( 1.276 -1.543 0.787) 2.151 10.189 ( 0.117 -0.117 0.032) 0.168 10.262 ( 0.255 0.660 -1.527) 1.683 10.277 ( -0.560 1.687 -1.408) 2.267 10.335 ( 1.263 0.599 0.658) 1.545 10.406 ( -1.745 0.986 -0.448) 2.054 14.746 ( -0.480 -0.374 0.381) 0.718 14.762 ( -1.475 -0.004 0.369) 1.520 14.835 ( -0.037 -0.122 0.021) 0.129 14.863 ( -1.280 -0.445 -0.941) 1.650 14.984 ( 0.079 0.629 0.854) 1.064 14.990 ( -0.149 -0.097 1.309) 1.321 15.009 ( -0.016 -0.383 -0.110) 0.399 15.016 ( -0.309 0.004 -0.456) 0.551 15.201 ( 1.024 -0.277 -0.132) 1.069 15.220 ( 0.150 -0.421 -0.356) 0.572 15.230 ( 1.019 -1.013 1.321) 1.952 15.259 ( -0.079 -1.691 1.139) 2.041 22.421 ( 0.232 -0.038 0.110) 0.259 22.433 ( -0.355 -0.223 0.036) 0.421 22.454 ( 0.218 -0.494 -0.025) 0.541 22.462 ( -0.188 -0.595 -0.165) 0.646 30.423 ( 3.356 9.789 -3.424) 10.900 30.610 ( -5.785 9.857 -12.321) 16.806 30.796 ( 2.385 3.921 -5.068) 6.837 30.842 ( 1.109 5.962 -0.149) 6.066 31.194 ( 0.791 3.860 2.815) 4.842 31.433 ( -12.398 8.815 17.965) 23.541 31.669 ( 11.019 3.254 -2.028) 11.667 32.117 ( 2.101 4.479 0.738) 5.002 32.236 ( -4.315 -4.738 8.580) 10.709 32.631 ( -10.558 0.584 1.838) 10.733 33.776 ( 13.980 -24.758 -4.803) 28.835 34.028 ( -1.373 -17.948 -6.706) 19.209 ======================= Grid point 80 (32/80) ======================= q-point: (-0.50 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -2.204 7.292 2.794) 8.114 1.075 ( 2.204 7.292 2.794) 8.114 1.211 ( -9.778 0.004 8.454) 12.926 1.211 ( 9.778 0.004 8.454) 12.926 1.542 ( -2.601 2.009 1.061) 3.453 1.542 ( 2.601 2.009 1.061) 3.453 1.752 ( -2.836 -1.220 1.574) 3.465 1.752 ( 2.836 -1.220 1.574) 3.465 1.934 ( -7.475 6.841 -1.610) 10.260 1.934 ( 7.475 6.841 -1.610) 10.260 2.154 ( -2.386 6.040 -0.017) 6.494 2.154 ( 2.386 6.040 -0.017) 6.494 2.240 ( -6.206 4.860 1.970) 8.125 2.240 ( 6.206 4.860 1.970) 8.125 2.473 ( -2.864 -1.184 2.063) 3.723 2.473 ( 2.864 -1.184 2.063) 3.723 2.617 ( -2.209 -6.263 2.785) 7.201 2.617 ( 2.209 -6.263 2.785) 7.201 2.835 ( -0.069 1.619 1.058) 1.936 2.835 ( 0.069 1.619 1.058) 1.936 3.027 ( -6.865 5.033 -0.152) 8.514 3.027 ( 6.865 5.033 -0.152) 8.514 3.070 ( -7.187 9.601 -1.557) 12.094 3.070 ( 7.187 9.601 -1.557) 12.094 3.524 ( -3.898 0.836 -2.504) 4.707 3.524 ( 3.898 0.836 -2.504) 4.707 3.617 ( -5.701 0.815 -5.292) 7.821 3.617 ( 5.701 0.815 -5.292) 7.821 3.861 ( -6.105 4.449 4.900) 9.004 3.861 ( 6.105 4.449 4.900) 9.004 3.970 ( -3.006 1.654 1.582) 3.778 3.970 ( 3.006 1.654 1.582) 3.778 4.210 ( -2.993 0.094 1.071) 3.180 4.210 ( 2.993 0.094 1.071) 3.180 4.804 ( -4.835 -19.065 -4.169) 20.106 4.804 ( 4.835 -19.065 -4.169) 20.106 10.060 ( -0.518 -0.136 -0.516) 0.744 10.060 ( 0.518 -0.136 -0.516) 0.744 10.175 ( -1.388 -1.448 0.365) 2.038 10.175 ( 1.388 -1.448 0.365) 2.038 10.268 ( -0.483 2.141 -1.406) 2.606 10.268 ( 0.483 2.141 -1.406) 2.606 10.369 ( -2.057 0.603 -0.078) 2.145 10.369 ( 2.057 0.603 -0.078) 2.145 14.744 ( -0.362 -0.486 0.511) 0.793 14.744 ( 0.362 -0.486 0.511) 0.793 14.843 ( -0.788 -0.401 -0.679) 1.114 14.843 ( 0.788 -0.401 -0.679) 1.114 14.987 ( -0.182 0.300 1.106) 1.160 14.987 ( 0.182 0.300 1.106) 1.160 15.011 ( -0.177 -0.213 -0.317) 0.421 15.011 ( 0.177 -0.213 -0.317) 0.421 15.216 ( -0.493 -0.298 -0.263) 0.633 15.216 ( 0.493 -0.298 -0.263) 0.633 15.250 ( -0.882 -1.524 1.476) 2.297 15.250 ( 0.882 -1.524 1.476) 2.297 22.426 ( -0.329 -0.129 0.070) 0.360 22.426 ( 0.329 -0.129 0.070) 0.360 22.458 ( -0.227 -0.553 -0.108) 0.608 22.458 ( 0.227 -0.553 -0.108) 0.608 30.504 ( -4.980 10.253 -6.990) 13.371 30.504 ( 4.980 10.253 -6.990) 13.371 30.837 ( -1.525 5.464 -3.588) 6.712 30.837 ( 1.525 5.464 -3.588) 6.712 31.256 ( -6.018 6.660 10.979) 14.181 31.256 ( 6.018 6.660 10.979) 14.181 31.915 ( -13.783 1.204 2.459) 14.052 31.915 ( 13.783 1.204 2.459) 14.052 32.405 ( -12.378 0.179 2.586) 12.646 32.405 ( 12.378 0.179 2.586) 12.646 33.962 ( -5.986 -21.910 -6.558) 23.641 33.962 ( 5.986 -21.910 -6.558) 23.641 ======================= Grid point 84 (33/80) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 5.987 2.901) 6.652 1.210 ( 0.000 2.202 -6.567) 6.926 1.276 ( 0.000 7.844 3.012) 8.402 1.280 ( 0.000 6.916 2.495) 7.353 1.526 ( 0.000 5.221 2.977) 6.010 1.611 ( 0.000 10.445 0.817) 10.477 1.622 ( 0.000 1.021 8.939) 8.997 1.842 ( 0.000 0.990 0.396) 1.066 2.012 ( 0.000 4.276 8.274) 9.314 2.029 ( 0.000 -6.937 2.442) 7.354 2.167 ( 0.000 -0.852 2.212) 2.371 2.291 ( 0.000 -2.207 -0.885) 2.378 2.406 ( 0.000 -1.638 1.934) 2.534 2.428 ( 0.000 3.551 0.614) 3.604 2.538 ( 0.000 11.629 -1.452) 11.719 2.617 ( 0.000 1.749 1.027) 2.028 2.653 ( 0.000 -2.713 -0.259) 2.725 2.709 ( 0.000 -1.442 -3.674) 3.947 2.760 ( 0.000 4.387 1.565) 4.658 2.854 ( 0.000 -7.395 5.103) 8.985 2.871 ( 0.000 4.335 -0.354) 4.349 2.952 ( 0.000 4.300 -0.595) 4.341 2.953 ( 0.000 7.310 -2.673) 7.784 3.103 ( 0.000 -7.061 4.872) 8.578 3.484 ( 0.000 2.103 -10.708) 10.913 3.548 ( 0.000 -3.297 -3.209) 4.601 3.660 ( 0.000 4.069 -7.253) 8.317 3.810 ( 0.000 3.272 -1.694) 3.685 3.925 ( 0.000 3.160 4.408) 5.424 3.943 ( 0.000 0.942 -0.381) 1.016 4.038 ( 0.000 1.213 4.170) 4.343 4.151 ( 0.000 0.730 -0.927) 1.180 4.164 ( 0.000 -5.261 -1.181) 5.392 4.190 ( 0.000 0.204 0.355) 0.409 4.409 ( 0.000 -3.791 -0.628) 3.842 4.615 ( 0.000 -14.245 6.032) 15.470 10.039 ( 0.000 -0.289 0.020) 0.290 10.061 ( 0.000 -0.497 -0.731) 0.884 10.117 ( 0.000 -0.030 0.736) 0.736 10.167 ( 0.000 0.121 0.207) 0.239 10.243 ( 0.000 -0.306 -0.546) 0.626 10.253 ( 0.000 -2.167 -0.981) 2.378 10.385 ( 0.000 3.175 -0.152) 3.179 10.464 ( 0.000 0.713 -0.812) 1.081 14.776 ( 0.000 0.576 0.026) 0.577 14.797 ( 0.000 0.183 -0.958) 0.975 14.879 ( 0.000 0.293 1.383) 1.413 14.891 ( 0.000 -0.372 -0.028) 0.373 14.987 ( 0.000 -0.112 0.647) 0.656 14.997 ( 0.000 -0.580 0.311) 0.659 15.011 ( 0.000 0.631 0.148) 0.648 15.029 ( 0.000 0.137 -0.574) 0.590 15.185 ( 0.000 0.166 0.095) 0.191 15.186 ( 0.000 0.074 -0.102) 0.126 15.200 ( 0.000 -0.519 0.558) 0.762 15.223 ( 0.000 -1.240 0.040) 1.241 22.419 ( 0.000 0.223 0.041) 0.227 22.437 ( 0.000 -0.266 -0.019) 0.266 22.439 ( 0.000 -0.317 0.150) 0.350 22.452 ( 0.000 -0.693 -0.139) 0.707 30.519 ( 0.000 6.537 -5.020) 8.242 30.762 ( 0.000 -0.813 -8.205) 8.245 30.865 ( 0.000 5.147 6.245) 8.092 30.925 ( 0.000 7.397 -14.131) 15.950 31.218 ( 0.000 0.125 2.482) 2.485 31.526 ( 0.000 0.626 -19.836) 19.846 31.822 ( 0.000 1.344 4.379) 4.581 32.100 ( 0.000 -4.812 1.736) 5.116 32.429 ( 0.000 -0.114 18.553) 18.553 32.879 ( 0.000 -7.788 13.457) 15.548 32.970 ( 0.000 6.958 1.734) 7.171 33.726 ( 0.000 -15.227 -5.798) 16.294 ======================= Grid point 85 (34/80) ======================= q-point: ( 0.17 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 3.752 5.620 4.674) 8.216 1.189 ( -1.785 0.082 -4.655) 4.986 1.287 ( 1.401 15.373 6.210) 16.639 1.337 ( 3.459 0.901 4.513) 5.757 1.525 ( -3.656 2.623 5.296) 6.949 1.562 ( 2.123 4.660 0.978) 5.213 1.675 ( 2.618 3.565 1.583) 4.698 1.792 ( -3.291 -2.150 -2.331) 4.570 1.990 ( -2.873 5.882 6.288) 9.077 2.096 ( 1.780 -1.969 2.616) 3.727 2.151 ( 2.916 -3.313 7.002) 8.277 2.265 ( -1.728 1.427 -0.428) 2.282 2.386 ( -4.024 5.098 0.327) 6.503 2.404 ( 0.089 -2.368 -0.789) 2.497 2.543 ( -0.749 5.193 1.931) 5.591 2.552 ( -6.173 1.738 1.652) 6.622 2.648 ( -2.759 -0.431 -1.519) 3.179 2.693 ( 1.064 -0.824 -0.560) 1.457 2.726 ( -0.857 0.890 1.246) 1.755 2.872 ( 4.091 11.653 0.723) 12.372 2.950 ( 1.306 0.055 -1.517) 2.003 2.995 ( 4.193 5.913 -1.395) 7.382 3.034 ( 8.425 -2.310 -0.301) 8.741 3.138 ( 3.770 -5.331 2.086) 6.855 3.485 ( 0.605 1.297 -7.895) 8.023 3.534 ( -1.532 -2.433 -4.640) 5.459 3.640 ( -2.100 3.551 -6.396) 7.611 3.820 ( 0.624 2.667 -3.124) 4.155 3.899 ( -3.540 3.134 2.372) 5.290 3.931 ( 0.292 2.738 3.589) 4.523 4.024 ( -1.501 1.435 3.777) 4.310 4.137 ( -1.216 -2.386 -1.420) 3.031 4.165 ( 0.954 1.849 0.407) 2.119 4.221 ( 1.577 -3.218 0.460) 3.613 4.410 ( -0.011 -6.126 -1.154) 6.234 4.566 ( -4.369 -14.916 5.107) 16.360 10.041 ( 0.224 -0.170 -0.017) 0.281 10.067 ( 0.505 -0.357 -0.834) 1.038 10.113 ( -0.271 -0.384 0.893) 1.009 10.174 ( 0.321 -0.660 0.124) 0.745 10.245 ( 0.683 -0.573 -0.852) 1.233 10.269 ( 1.586 -0.722 -0.880) 1.952 10.378 ( -0.718 2.953 -0.155) 3.043 10.453 ( -1.135 0.645 -0.796) 1.529 14.764 ( -0.961 0.535 0.124) 1.107 14.794 ( -0.543 0.233 -0.849) 1.034 14.856 ( -1.965 0.188 1.374) 2.405 14.879 ( -1.207 -0.463 -0.022) 1.292 14.988 ( 0.088 -0.088 0.758) 0.768 14.998 ( 0.083 -0.506 0.138) 0.531 15.005 ( -0.419 0.727 0.248) 0.875 15.025 ( -0.404 0.084 -0.545) 0.683 15.183 ( 0.497 0.280 0.122) 0.583 15.199 ( 0.624 -0.292 0.272) 0.741 15.207 ( 0.544 -0.466 0.111) 0.724 15.226 ( 0.326 -1.231 0.258) 1.299 22.420 ( 0.068 0.202 0.037) 0.216 22.434 ( -0.211 -0.195 0.021) 0.288 22.441 ( 0.116 -0.382 0.071) 0.405 22.451 ( -0.086 -0.683 -0.140) 0.702 30.538 ( 1.892 6.573 -5.559) 8.814 30.780 ( 1.887 -0.674 -8.849) 9.073 30.837 ( -2.984 5.303 -4.285) 7.442 30.937 ( 1.306 6.419 -3.914) 7.631 31.231 ( 1.491 1.561 1.383) 2.563 31.551 ( 3.027 -0.290 -12.779) 13.136 31.818 ( -3.515 4.029 6.111) 8.120 32.065 ( 0.899 -0.309 5.742) 5.820 32.358 ( -6.903 1.177 16.370) 17.804 32.870 ( -4.683 4.899 -0.497) 6.796 33.062 ( 11.046 -12.593 7.645) 18.413 33.709 ( -1.945 -16.345 -5.580) 17.380 ======================= Grid point 86 (35/80) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 6.852 3.784 7.994) 11.188 1.174 ( 0.943 1.783 -0.645) 2.117 1.298 ( -1.001 13.290 5.617) 14.463 1.341 ( -4.022 -0.158 9.477) 10.297 1.466 ( -0.934 -2.566 5.407) 6.057 1.590 ( -2.092 3.021 -1.350) 3.915 1.701 ( 3.343 -0.678 -1.106) 3.586 1.847 ( 7.721 0.422 -1.931) 7.970 1.895 ( -5.902 4.769 3.941) 8.550 2.080 ( -1.007 -1.311 4.273) 4.582 2.199 ( -2.968 -2.782 3.690) 5.492 2.283 ( 3.967 6.325 1.171) 7.557 2.365 ( 3.976 6.757 1.477) 7.978 2.380 ( -5.132 -10.266 4.886) 12.475 2.419 ( -4.457 6.083 -1.642) 7.717 2.511 ( -1.767 4.755 1.170) 5.206 2.592 ( -2.276 2.542 -1.737) 3.829 2.668 ( -3.963 4.324 0.195) 5.869 2.770 ( 4.389 0.111 -0.196) 4.395 2.908 ( -1.357 6.016 -1.546) 6.358 3.017 ( 5.346 4.140 0.501) 6.780 3.086 ( 4.293 1.128 -1.121) 4.578 3.151 ( 4.637 4.266 -0.404) 6.314 3.251 ( 5.412 -2.012 -3.885) 6.959 3.498 ( -1.497 -0.879 -4.924) 5.221 3.522 ( 3.596 0.584 -5.444) 6.550 3.586 ( -3.255 1.562 -4.664) 5.898 3.774 ( -5.852 0.985 -6.707) 8.955 3.869 ( 1.326 5.277 5.794) 7.949 3.952 ( 2.133 2.559 4.276) 5.421 3.987 ( -2.431 0.958 3.517) 4.381 4.100 ( -3.277 1.179 0.796) 3.572 4.188 ( 1.118 1.301 0.898) 1.936 4.225 ( -1.079 -2.711 2.329) 3.734 4.413 ( 0.744 -12.488 -2.065) 12.679 4.488 ( -3.095 -15.338 1.250) 15.697 10.049 ( 0.568 0.076 -0.108) 0.583 10.072 ( -0.181 0.290 -0.767) 0.840 10.115 ( 0.696 -1.454 0.827) 1.812 10.165 ( -1.168 -1.841 0.110) 2.183 10.274 ( 2.057 0.912 -1.052) 2.484 10.309 ( 2.155 0.533 -1.275) 2.560 10.360 ( -0.946 1.959 0.019) 2.175 10.422 ( -2.111 0.422 -0.714) 2.268 14.747 ( -0.636 0.524 0.365) 0.901 14.771 ( -1.667 0.786 0.146) 1.849 14.827 ( -0.666 -0.660 0.460) 1.044 14.851 ( -1.462 -0.786 -0.084) 1.662 14.991 ( 0.194 0.118 0.842) 0.872 14.998 ( -0.193 0.588 0.697) 0.932 15.001 ( 0.194 -0.298 -0.278) 0.451 15.016 ( -0.502 -0.026 -0.474) 0.691 15.199 ( 0.851 0.037 0.061) 0.854 15.211 ( 0.482 -0.412 0.250) 0.681 15.215 ( 0.376 -0.484 0.201) 0.645 15.231 ( 0.022 -1.131 0.551) 1.259 22.422 ( 0.144 0.138 0.027) 0.202 22.430 ( -0.245 -0.084 0.017) 0.260 22.443 ( 0.131 -0.478 -0.010) 0.496 22.449 ( -0.142 -0.646 -0.129) 0.673 30.590 ( 3.416 6.559 -7.113) 10.261 30.756 ( -4.651 5.629 -10.525) 12.810 30.836 ( 3.423 -0.156 -7.706) 8.434 30.950 ( -0.710 3.321 -3.335) 4.760 31.289 ( 5.088 6.009 4.565) 9.101 31.604 ( -4.391 5.832 10.974) 13.180 31.718 ( 2.369 2.204 -0.170) 3.240 32.107 ( -6.407 -7.002 11.006) 14.533 32.272 ( 6.256 10.730 4.152) 13.096 32.720 ( -10.337 7.994 -0.482) 13.076 33.301 ( 12.386 -21.493 -0.108) 24.807 33.644 ( -5.048 -19.097 -5.087) 20.397 ======================= Grid point 87 (36/80) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -4.897 0.960 8.136) 9.544 1.207 ( 4.897 0.960 8.136) 9.544 1.241 ( -1.984 6.411 3.388) 7.518 1.241 ( 1.984 6.411 3.388) 7.518 1.513 ( -4.658 -1.609 4.454) 6.643 1.513 ( 4.658 -1.609 4.454) 6.643 1.790 ( -4.868 4.464 0.724) 6.645 1.790 ( 4.868 4.464 0.724) 6.645 2.003 ( -7.078 -1.787 -1.552) 7.463 2.003 ( 7.078 -1.787 -1.552) 7.463 2.229 ( -6.729 -3.377 6.427) 9.899 2.229 ( 6.729 -3.377 6.427) 9.899 2.354 ( -3.710 6.444 1.055) 7.510 2.354 ( 3.710 6.444 1.055) 7.510 2.472 ( -3.759 3.391 -0.366) 5.075 2.472 ( 3.759 3.391 -0.366) 5.075 2.588 ( -2.844 4.911 -0.641) 5.711 2.588 ( 2.844 4.911 -0.641) 5.711 2.852 ( -3.880 1.421 -0.930) 4.235 2.852 ( 3.880 1.421 -0.930) 4.235 3.102 ( -2.591 1.830 0.311) 3.188 3.102 ( 2.591 1.830 0.311) 3.188 3.252 ( -4.622 5.794 -3.591) 8.236 3.252 ( 4.622 5.794 -3.591) 8.236 3.516 ( -3.170 -0.215 -3.826) 4.973 3.516 ( 3.170 -0.215 -3.826) 4.973 3.640 ( -7.495 0.200 -6.574) 9.972 3.640 ( 7.495 0.200 -6.574) 9.972 3.924 ( -3.779 2.407 5.301) 6.940 3.924 ( 3.779 2.407 5.301) 6.940 4.016 ( -4.359 2.109 3.500) 5.975 4.016 ( 4.359 2.109 3.500) 5.975 4.205 ( -0.798 -0.667 1.548) 1.865 4.205 ( 0.798 -0.667 1.548) 1.865 4.442 ( -1.976 -15.013 -1.723) 15.241 4.442 ( 1.976 -15.013 -1.723) 15.241 10.062 ( -0.727 0.328 -0.308) 0.855 10.062 ( 0.727 0.328 -0.308) 0.855 10.138 ( -1.484 -1.935 0.317) 2.459 10.138 ( 1.484 -1.935 0.317) 2.459 10.313 ( -1.661 2.073 -1.238) 2.931 10.313 ( 1.661 2.073 -1.238) 2.931 10.376 ( -2.423 0.051 -0.347) 2.448 10.376 ( 2.423 0.051 -0.347) 2.448 14.746 ( -0.658 0.711 0.561) 1.120 14.746 ( 0.658 0.711 0.561) 1.120 14.829 ( -0.739 -0.995 -0.080) 1.242 14.829 ( 0.739 -0.995 -0.080) 1.242 14.995 ( -0.189 0.381 0.872) 0.970 14.995 ( 0.189 0.381 0.872) 0.970 15.007 ( -0.399 -0.162 -0.432) 0.610 15.007 ( 0.399 -0.162 -0.432) 0.610 15.211 ( -0.363 -0.185 -0.072) 0.414 15.211 ( 0.363 -0.185 -0.072) 0.414 15.226 ( -0.511 -0.863 0.676) 1.209 15.226 ( 0.511 -0.863 0.676) 1.209 22.425 ( -0.215 0.037 0.018) 0.219 22.425 ( 0.215 0.037 0.018) 0.219 22.446 ( -0.153 -0.574 -0.086) 0.600 22.446 ( 0.153 -0.574 -0.086) 0.600 30.666 ( -4.471 6.279 -9.175) 11.983 30.666 ( 4.471 6.279 -9.175) 11.983 30.906 ( -3.442 0.700 -7.278) 8.081 30.906 ( 3.442 0.700 -7.278) 8.081 31.431 ( -9.305 9.885 11.801) 17.988 31.431 ( 9.305 9.885 11.801) 17.988 31.896 ( -11.908 -3.288 5.825) 13.658 31.896 ( 11.908 -3.288 5.825) 13.658 32.491 ( -12.879 8.716 0.889) 15.576 32.491 ( 12.879 8.716 0.889) 15.576 33.509 ( -8.996 -21.824 -3.883) 23.922 33.509 ( 8.996 -21.824 -3.883) 23.922 ======================= Grid point 91 (37/80) ======================= q-point: ( 0.00 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 4.165 -5.855) 7.185 1.120 ( 0.000 -4.828 -7.924) 9.279 1.439 ( 0.000 7.609 8.794) 11.629 1.473 ( 0.000 6.334 -2.680) 6.877 1.624 ( 0.000 -0.754 10.203) 10.230 1.714 ( 0.000 -8.442 -3.376) 9.092 1.764 ( 0.000 4.928 1.244) 5.083 1.771 ( 0.000 16.224 8.127) 18.146 1.870 ( 0.000 -6.624 2.102) 6.950 2.063 ( 0.000 -8.185 5.935) 10.110 2.180 ( 0.000 1.138 1.937) 2.246 2.200 ( 0.000 -1.896 3.971) 4.400 2.416 ( 0.000 4.155 2.152) 4.679 2.492 ( 0.000 1.496 -1.209) 1.924 2.587 ( 0.000 -2.392 -0.120) 2.395 2.592 ( 0.000 -6.165 0.959) 6.239 2.668 ( 0.000 4.900 -1.291) 5.067 2.749 ( 0.000 -2.348 0.490) 2.399 2.754 ( 0.000 2.288 1.424) 2.694 2.817 ( 0.000 7.313 5.254) 9.004 2.835 ( 0.000 -5.700 -1.146) 5.814 2.970 ( 0.000 -6.445 6.302) 9.014 3.104 ( 0.000 8.836 0.376) 8.844 3.182 ( 0.000 5.377 -1.650) 5.624 3.480 ( 0.000 -1.315 -10.226) 10.311 3.502 ( 0.000 -0.769 -13.440) 13.462 3.769 ( 0.000 6.134 -7.847) 9.960 3.848 ( 0.000 -0.433 -7.000) 7.013 3.962 ( 0.000 1.326 4.917) 5.093 3.977 ( 0.000 1.744 3.546) 3.952 4.035 ( 0.000 -2.223 1.732) 2.818 4.070 ( 0.000 -4.423 -2.659) 5.161 4.132 ( 0.000 4.398 5.804) 7.282 4.266 ( 0.000 0.967 1.637) 1.901 4.336 ( 0.000 -9.833 7.553) 12.399 4.350 ( 0.000 -2.537 0.328) 2.558 10.039 ( 0.000 0.259 0.162) 0.305 10.049 ( 0.000 -0.635 0.001) 0.635 10.128 ( 0.000 1.064 0.020) 1.064 10.155 ( 0.000 -1.266 -0.018) 1.266 10.228 ( 0.000 -0.185 -0.558) 0.587 10.234 ( 0.000 -0.486 -0.338) 0.592 10.440 ( 0.000 2.068 -0.647) 2.167 10.467 ( 0.000 -0.554 -0.830) 0.998 14.789 ( 0.000 0.644 -0.226) 0.682 14.798 ( 0.000 -0.197 -0.645) 0.675 14.883 ( 0.000 0.102 1.392) 1.396 14.885 ( 0.000 -0.206 0.793) 0.819 14.985 ( 0.000 -0.085 -0.022) 0.088 14.986 ( 0.000 -0.278 -0.219) 0.354 15.024 ( 0.000 0.494 -0.114) 0.507 15.030 ( 0.000 -0.088 -0.388) 0.398 15.188 ( 0.000 0.146 0.144) 0.205 15.190 ( 0.000 0.231 0.112) 0.256 15.192 ( 0.000 -0.179 0.246) 0.304 15.202 ( 0.000 -0.793 0.100) 0.800 22.426 ( 0.000 0.400 -0.064) 0.406 22.432 ( 0.000 -0.210 -0.032) 0.212 22.435 ( 0.000 -0.069 0.149) 0.165 22.439 ( 0.000 -0.517 -0.003) 0.517 30.630 ( 0.000 4.695 -7.338) 8.711 30.715 ( 0.000 -3.503 -8.463) 9.159 30.971 ( 0.000 4.607 5.771) 7.384 31.021 ( 0.000 0.769 -2.294) 2.419 31.269 ( 0.000 6.166 -8.928) 10.850 31.434 ( 0.000 -8.174 -19.543) 21.184 31.882 ( 0.000 4.370 4.580) 6.330 31.988 ( 0.000 -5.716 3.881) 6.909 32.523 ( 0.000 8.160 18.656) 20.363 32.707 ( 0.000 -9.138 15.033) 17.592 33.162 ( 0.000 11.481 -1.954) 11.646 33.424 ( 0.000 -14.143 -4.205) 14.755 ======================= Grid point 92 (38/80) ======================= q-point: ( 0.17 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 3.129 3.951 -3.235) 5.989 1.138 ( 1.648 -3.652 -5.445) 6.760 1.403 ( -2.810 5.722 7.487) 9.834 1.493 ( -2.467 -0.380 5.293) 5.852 1.570 ( 0.269 3.770 4.591) 5.947 1.655 ( -3.298 -4.550 -0.523) 5.644 1.739 ( -3.032 12.475 4.635) 13.649 1.819 ( 3.292 6.562 1.465) 7.487 1.930 ( 2.554 -7.118 0.045) 7.562 2.064 ( 0.639 -10.453 7.654) 12.972 2.137 ( -3.727 3.492 3.406) 6.139 2.203 ( -0.773 -3.833 4.153) 5.704 2.405 ( -0.251 4.698 2.222) 5.203 2.471 ( -1.239 1.677 -1.038) 2.329 2.561 ( -1.779 0.187 1.340) 2.235 2.585 ( -2.467 -2.138 4.330) 5.423 2.664 ( 1.707 1.480 -2.156) 3.123 2.680 ( -1.937 1.016 0.175) 2.195 2.822 ( 5.790 4.571 -2.707) 7.858 2.918 ( 6.762 -2.976 -0.452) 7.402 2.932 ( 6.725 -2.378 1.522) 7.293 2.978 ( 0.408 -1.566 1.649) 2.311 3.133 ( 3.093 5.964 1.425) 6.868 3.193 ( 1.105 4.322 -1.306) 4.648 3.467 ( -0.653 -0.217 -9.077) 9.103 3.505 ( 0.106 -1.347 -12.184) 12.259 3.737 ( -3.245 5.720 -6.653) 9.355 3.832 ( -2.198 -2.207 -7.486) 8.108 3.954 ( -0.238 2.760 5.643) 6.286 3.982 ( 0.334 1.409 3.679) 3.954 4.051 ( 1.022 -0.590 2.655) 2.906 4.084 ( 0.897 -2.354 -1.075) 2.739 4.117 ( -0.353 0.443 2.522) 2.585 4.231 ( -4.068 -4.220 3.907) 7.044 4.296 ( -2.400 -1.981 3.866) 4.963 4.349 ( -1.157 -4.551 1.859) 5.051 10.043 ( 0.445 0.373 0.144) 0.599 10.055 ( 0.640 -0.712 -0.018) 0.957 10.120 ( -0.776 0.981 0.094) 1.254 10.148 ( -0.744 -1.610 -0.048) 1.774 10.245 ( 1.847 0.427 -0.562) 1.978 10.257 ( 2.067 -0.624 -0.499) 2.216 10.430 ( -1.083 1.952 -0.670) 2.330 10.455 ( -1.212 -0.546 -0.836) 1.570 14.780 ( -0.792 0.862 -0.075) 1.173 14.793 ( -0.438 -0.371 -0.534) 0.784 14.860 ( -2.125 0.268 1.273) 2.492 14.869 ( -1.643 -0.522 0.790) 1.896 14.987 ( 0.227 0.007 -0.054) 0.233 14.990 ( 0.277 -0.236 -0.205) 0.418 15.018 ( -0.473 0.503 0.007) 0.691 15.025 ( -0.478 -0.141 -0.329) 0.598 15.191 ( 0.484 0.448 0.191) 0.687 15.196 ( 0.442 0.087 0.163) 0.479 15.199 ( 0.536 -0.355 0.070) 0.646 15.206 ( 0.388 -0.785 0.180) 0.894 22.426 ( 0.028 0.384 -0.061) 0.390 22.432 ( -0.072 -0.093 -0.010) 0.118 22.435 ( -0.006 -0.169 0.097) 0.195 22.438 ( -0.068 -0.518 -0.022) 0.523 30.649 ( 1.953 4.720 -7.737) 9.271 30.735 ( 2.004 -3.514 -8.794) 9.680 30.943 ( -2.894 4.769 -1.403) 5.753 31.005 ( -1.666 -0.420 -2.130) 2.737 31.310 ( 4.349 6.578 -4.732) 9.197 31.464 ( 3.587 -7.254 -12.440) 14.840 31.905 ( 0.233 4.608 6.951) 8.342 32.002 ( 1.018 -4.637 7.509) 8.884 32.496 ( -1.554 10.692 14.212) 17.852 32.738 ( 3.852 -12.432 9.072) 15.864 33.113 ( -5.018 11.522 -1.256) 12.630 33.387 ( -3.938 -14.976 -3.931) 15.977 ======================= Grid point 93 (39/80) ======================= q-point: ( 0.33 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 4.559 2.835 3.429) 6.370 1.184 ( 3.553 -1.023 -0.311) 3.711 1.335 ( -4.614 1.265 8.629) 9.866 1.384 ( -6.013 -2.743 6.971) 9.606 1.613 ( -1.163 4.763 3.108) 5.805 1.626 ( 0.548 9.236 3.420) 9.864 1.711 ( 2.863 0.257 1.325) 3.165 1.867 ( 1.349 -0.266 -0.282) 1.404 1.927 ( -1.364 -1.837 0.011) 2.288 2.031 ( -3.854 -0.612 5.549) 6.784 2.099 ( -0.944 -6.287 5.170) 8.194 2.151 ( -3.952 -6.532 4.804) 9.020 2.427 ( 2.228 5.533 3.364) 6.848 2.482 ( 2.073 1.925 0.327) 2.848 2.510 ( -2.238 3.307 2.589) 4.759 2.553 ( -1.222 -0.689 4.145) 4.376 2.682 ( 2.510 5.226 -2.553) 6.334 2.744 ( 5.095 1.455 -4.740) 7.110 2.877 ( -1.636 8.134 -2.013) 8.538 2.966 ( -1.470 -0.290 -3.898) 4.176 3.012 ( 5.539 -1.135 -0.583) 5.684 3.118 ( 9.657 -8.635 -3.491) 13.417 3.174 ( -0.310 6.233 -0.650) 6.275 3.236 ( 3.280 0.396 -1.223) 3.523 3.475 ( 1.698 0.830 -6.378) 6.652 3.519 ( 2.182 -1.628 -7.988) 8.440 3.652 ( -5.286 4.341 -5.046) 8.500 3.747 ( -6.574 -3.935 -6.046) 9.760 3.963 ( 0.932 3.558 5.578) 6.682 3.991 ( 0.794 0.872 3.994) 4.164 4.030 ( -2.378 3.211 5.663) 6.931 4.095 ( -1.775 -1.723 1.967) 3.160 4.150 ( -0.047 -5.016 2.003) 5.401 4.157 ( 2.640 -3.606 0.203) 4.474 4.252 ( -2.472 0.345 1.931) 3.156 4.306 ( -3.154 -4.593 0.731) 5.619 10.056 ( 0.870 0.635 0.094) 1.082 10.072 ( 1.026 -0.674 -0.130) 1.234 10.102 ( -1.011 0.541 0.240) 1.171 10.127 ( -1.315 -1.718 -0.011) 2.164 10.293 ( 2.930 0.855 -0.723) 3.137 10.307 ( 3.043 -0.467 -0.695) 3.156 10.399 ( -2.080 1.597 -0.703) 2.715 10.421 ( -2.308 -0.544 -0.830) 2.512 14.766 ( -0.387 1.224 0.276) 1.313 14.785 ( -0.431 -0.026 -0.167) 0.463 14.815 ( -2.084 -0.010 1.045) 2.332 14.831 ( -1.963 -1.126 0.572) 2.334 14.993 ( 0.396 0.117 0.051) 0.416 14.996 ( 0.368 -0.140 -0.239) 0.460 15.009 ( -0.436 0.376 0.163) 0.598 15.014 ( -0.552 -0.138 -0.261) 0.626 15.203 ( 0.552 0.333 0.142) 0.660 15.206 ( 0.462 -0.049 0.180) 0.499 15.208 ( 0.360 -0.270 0.049) 0.453 15.213 ( 0.248 -0.653 0.251) 0.742 22.427 ( 0.061 0.338 -0.046) 0.347 22.430 ( -0.097 0.101 0.002) 0.140 22.435 ( 0.005 -0.328 0.009) 0.328 22.437 ( -0.088 -0.510 -0.055) 0.520 30.703 ( 3.498 4.864 -8.684) 10.550 30.790 ( 3.585 -3.411 -9.539) 10.746 30.869 ( -4.415 4.910 -7.665) 10.117 30.953 ( -3.714 -2.643 -6.478) 7.921 31.438 ( 8.752 7.931 3.520) 12.325 31.584 ( 8.632 -5.711 0.206) 10.353 31.828 ( -7.788 7.052 11.722) 15.741 31.968 ( -6.210 -6.689 12.187) 15.226 32.542 ( 7.447 15.282 3.747) 17.408 32.860 ( 6.527 -10.427 -1.392) 12.380 32.982 ( -6.540 5.736 1.311) 8.798 33.273 ( -7.922 -17.048 -3.363) 19.097 ======================= Grid point 94 (40/80) ======================= q-point: (-0.50 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -4.726 1.907 7.535) 9.097 1.230 ( 4.726 1.907 7.535) 9.097 1.279 ( -4.911 -2.184 4.920) 7.287 1.279 ( 4.911 -2.184 4.920) 7.287 1.607 ( -0.978 9.970 3.803) 10.715 1.607 ( 0.978 9.970 3.803) 10.715 1.814 ( -5.639 -7.336 -0.007) 9.252 1.814 ( 5.639 -7.336 -0.007) 9.252 1.961 ( -3.627 3.777 2.572) 5.834 1.961 ( 3.627 3.777 2.572) 5.834 2.091 ( -1.405 -7.519 4.804) 9.033 2.091 ( 1.405 -7.519 4.804) 9.033 2.468 ( -1.939 4.646 3.092) 5.908 2.468 ( 1.939 4.646 3.092) 5.908 2.527 ( -1.671 -0.393 3.205) 3.636 2.527 ( 1.671 -0.393 3.205) 3.636 2.761 ( -4.427 9.830 -5.040) 11.901 2.761 ( 4.427 9.830 -5.040) 11.901 2.892 ( -4.894 -0.668 -4.167) 6.463 2.892 ( 4.894 -0.668 -4.167) 6.463 3.120 ( -4.644 3.219 -1.010) 5.740 3.120 ( 4.644 3.219 -1.010) 5.740 3.252 ( -2.925 -5.719 -4.441) 7.809 3.252 ( 2.925 -5.719 -4.441) 7.809 3.544 ( -5.411 2.770 -4.201) 7.389 3.544 ( 5.411 2.770 -4.201) 7.389 3.607 ( -6.722 -2.942 -5.185) 8.984 3.607 ( 6.722 -2.942 -5.185) 8.984 3.984 ( -1.477 3.323 5.533) 6.621 3.984 ( 1.477 3.323 5.533) 6.621 4.031 ( -2.791 -0.812 4.796) 5.608 4.031 ( 2.791 -0.812 4.796) 5.608 4.191 ( -2.516 -0.063 0.798) 2.641 4.191 ( 2.516 -0.063 0.798) 2.641 4.237 ( -3.551 -5.345 -0.306) 6.424 4.237 ( 3.551 -5.345 -0.306) 6.424 10.075 ( -0.965 0.972 -0.062) 1.371 10.075 ( 0.965 0.972 -0.062) 1.371 10.101 ( -1.233 -1.601 0.162) 2.027 10.101 ( 1.233 -1.601 0.162) 2.027 10.349 ( -2.333 1.415 -0.936) 2.885 10.349 ( 2.333 1.415 -0.936) 2.885 10.370 ( -2.566 -0.670 -0.631) 2.726 10.370 ( 2.566 -0.670 -0.631) 2.726 14.770 ( -0.816 1.522 0.550) 1.812 14.770 ( 0.816 1.522 0.550) 1.812 14.803 ( -0.784 -1.539 0.382) 1.769 14.803 ( 0.784 -1.539 0.382) 1.769 15.001 ( -0.331 0.231 0.205) 0.453 15.001 ( 0.331 0.231 0.205) 0.453 15.004 ( -0.418 -0.115 -0.284) 0.518 15.004 ( 0.418 -0.115 -0.284) 0.518 15.209 ( -0.108 0.057 0.070) 0.140 15.209 ( 0.108 0.057 0.070) 0.140 15.214 ( -0.189 -0.384 0.249) 0.496 15.214 ( 0.189 -0.384 0.249) 0.496 22.428 ( -0.090 0.253 -0.017) 0.269 22.428 ( 0.090 0.253 -0.017) 0.269 22.435 ( -0.051 -0.453 -0.051) 0.459 22.435 ( 0.051 -0.453 -0.051) 0.459 30.780 ( -4.379 5.119 -9.403) 11.567 30.780 ( 4.379 5.119 -9.403) 11.567 30.872 ( -4.398 -3.597 -9.069) 10.702 30.872 ( 4.398 -3.597 -9.069) 10.702 31.629 ( -10.188 9.081 10.388) 17.152 31.629 ( 10.188 9.081 10.388) 17.152 31.791 ( -10.351 -6.764 8.522) 15.017 31.791 ( 10.351 -6.764 8.522) 15.017 32.741 ( -11.575 15.200 -0.591) 19.115 32.741 ( 11.575 15.200 -0.591) 19.115 33.092 ( -10.397 -19.064 -1.998) 21.806 33.092 ( 10.397 -19.064 -1.998) 21.806 ======================= Grid point 126 (41/80) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 0.000 10.977) 10.977 0.829 ( 0.000 0.000 17.487) 17.487 1.065 ( 0.000 0.000 -7.087) 7.087 1.266 ( 0.000 0.000 4.921) 4.921 1.281 ( 0.000 0.000 4.585) 4.585 1.522 ( 0.000 0.000 6.960) 6.960 1.579 ( 0.000 0.000 -5.732) 5.732 1.598 ( 0.000 0.000 23.696) 23.696 1.673 ( 0.000 0.000 3.202) 3.202 1.726 ( 0.000 0.000 -0.911) 0.911 2.078 ( 0.000 0.000 0.451) 0.451 2.148 ( 0.000 0.000 -3.445) 3.445 2.408 ( 0.000 0.000 1.726) 1.726 2.537 ( 0.000 0.000 6.890) 6.890 2.548 ( 0.000 0.000 -1.088) 1.088 2.556 ( 0.000 0.000 7.884) 7.884 2.593 ( 0.000 0.000 -0.703) 0.703 2.607 ( 0.000 0.000 -0.121) 0.121 2.725 ( 0.000 0.000 5.580) 5.580 2.744 ( 0.000 0.000 -0.398) 0.398 2.942 ( 0.000 0.000 -4.273) 4.273 2.943 ( 0.000 0.000 -4.878) 4.878 3.241 ( 0.000 0.000 -5.741) 5.741 3.352 ( 0.000 0.000 -5.188) 5.188 3.439 ( 0.000 0.000 3.807) 3.807 3.524 ( 0.000 0.000 0.347) 0.347 3.554 ( 0.000 0.000 0.001) 0.001 3.609 ( 0.000 0.000 -1.000) 1.000 3.711 ( 0.000 0.000 3.252) 3.252 3.776 ( 0.000 0.000 2.050) 2.050 3.972 ( 0.000 0.000 1.205) 1.205 4.097 ( 0.000 0.000 7.133) 7.133 4.264 ( 0.000 0.000 -3.211) 3.211 4.355 ( 0.000 0.000 -1.490) 1.490 4.639 ( 0.000 0.000 -4.288) 4.288 5.081 ( 0.000 0.000 -14.051) 14.051 10.058 ( 0.000 0.000 -0.531) 0.531 10.076 ( 0.000 0.000 -0.849) 0.849 10.138 ( 0.000 0.000 -0.231) 0.231 10.154 ( 0.000 0.000 -0.963) 0.963 10.195 ( 0.000 0.000 2.082) 2.082 10.320 ( 0.000 0.000 1.734) 1.734 10.338 ( 0.000 0.000 -1.900) 1.900 10.396 ( 0.000 0.000 -0.644) 0.644 14.772 ( 0.000 0.000 1.168) 1.168 14.799 ( 0.000 0.000 0.572) 0.572 14.865 ( 0.000 0.000 -0.394) 0.394 14.886 ( 0.000 0.000 -1.262) 1.262 14.991 ( 0.000 0.000 1.246) 1.246 14.998 ( 0.000 0.000 -0.872) 0.872 15.001 ( 0.000 0.000 -0.818) 0.818 15.025 ( 0.000 0.000 0.463) 0.463 15.180 ( 0.000 0.000 0.184) 0.184 15.180 ( 0.000 0.000 -0.144) 0.144 15.249 ( 0.000 0.000 0.869) 0.869 15.278 ( 0.000 0.000 -0.371) 0.371 22.425 ( 0.000 0.000 0.500) 0.500 22.453 ( 0.000 0.000 -0.190) 0.190 22.461 ( 0.000 0.000 0.179) 0.179 22.474 ( 0.000 0.000 -0.327) 0.327 30.184 ( 0.000 0.000 4.126) 4.126 30.217 ( 0.000 0.000 4.249) 4.249 30.585 ( 0.000 0.000 -3.848) 3.848 30.651 ( 0.000 0.000 -4.676) 4.676 31.215 ( 0.000 0.000 1.425) 1.425 31.223 ( 0.000 0.000 0.922) 0.922 31.870 ( 0.000 0.000 -0.154) 0.154 32.029 ( 0.000 0.000 -5.912) 5.912 32.895 ( 0.000 0.000 13.924) 13.924 33.176 ( 0.000 0.000 10.993) 10.993 33.504 ( 0.000 0.000 -5.285) 5.285 34.110 ( 0.000 0.000 -15.054) 15.054 ======================= Grid point 127 (42/80) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 8.897 0.000 8.538) 12.331 0.946 ( 10.876 0.000 15.603) 19.019 1.087 ( 2.088 0.000 -6.247) 6.587 1.244 ( -2.485 0.000 3.937) 4.656 1.320 ( 4.549 0.000 5.565) 7.188 1.422 ( -5.696 0.000 0.910) 5.768 1.627 ( 3.661 0.000 7.992) 8.791 1.687 ( 6.646 0.000 0.600) 6.673 1.772 ( 5.064 0.000 9.418) 10.693 1.786 ( 5.842 0.000 -0.573) 5.870 1.994 ( -2.523 0.000 2.966) 3.894 2.232 ( 4.693 0.000 -1.436) 4.907 2.307 ( -9.769 0.000 5.683) 11.302 2.444 ( -6.103 0.000 3.784) 7.181 2.454 ( -2.327 0.000 -1.728) 2.898 2.528 ( -5.270 0.000 3.624) 6.396 2.644 ( 4.001 0.000 -3.681) 5.437 2.676 ( -4.513 0.000 0.133) 4.515 2.732 ( 7.225 0.000 8.126) 10.873 2.748 ( 0.279 0.000 0.682) 0.737 2.857 ( -3.640 0.000 -4.672) 5.923 3.019 ( 2.251 0.000 -3.683) 4.317 3.252 ( -1.572 0.000 -3.805) 4.116 3.320 ( -3.683 0.000 -2.488) 4.445 3.411 ( -1.795 0.000 3.328) 3.782 3.526 ( -1.884 0.000 -0.262) 1.902 3.555 ( 2.442 0.000 0.846) 2.584 3.597 ( -5.909 0.000 5.161) 7.845 3.638 ( 1.796 0.000 -0.770) 1.955 3.825 ( 2.341 0.000 0.995) 2.544 3.958 ( -1.838 0.000 0.151) 1.844 4.084 ( -4.441 0.000 2.134) 4.927 4.143 ( -2.779 0.000 4.127) 4.975 4.372 ( -1.333 0.000 1.616) 2.094 4.737 ( 8.441 0.000 -6.618) 10.726 5.129 ( 3.021 0.000 -17.403) 17.664 10.057 ( -0.082 0.000 -0.534) 0.541 10.071 ( -0.457 0.000 -0.607) 0.760 10.140 ( 0.215 0.000 -0.221) 0.309 10.156 ( 0.136 0.000 -0.888) 0.899 10.195 ( 0.147 0.000 1.597) 1.604 10.322 ( -1.572 0.000 -1.798) 2.388 10.323 ( 0.351 0.000 1.539) 1.579 10.390 ( -0.608 0.000 -0.538) 0.812 14.774 ( 0.195 0.000 1.133) 1.150 14.798 ( -0.169 0.000 0.618) 0.641 14.847 ( -1.299 0.000 0.022) 1.299 14.871 ( -1.294 0.000 -1.236) 1.790 14.991 ( -0.036 0.000 1.055) 1.056 14.997 ( -0.016 0.000 -0.874) 0.874 15.001 ( -0.063 0.000 -0.827) 0.830 15.023 ( -0.450 0.000 0.361) 0.577 15.183 ( 0.919 0.000 -0.116) 0.926 15.205 ( 1.146 0.000 -0.619) 1.303 15.264 ( 1.798 0.000 1.287) 2.212 15.308 ( 2.596 0.000 -0.152) 2.600 22.426 ( 0.115 0.000 0.463) 0.477 22.450 ( -0.301 0.000 -0.073) 0.309 22.462 ( 0.123 0.000 0.074) 0.144 22.473 ( -0.083 0.000 -0.313) 0.324 30.187 ( 0.224 0.000 4.130) 4.136 30.215 ( -0.217 0.000 4.236) 4.241 30.589 ( 0.399 0.000 -3.897) 3.917 30.646 ( -0.504 0.000 -4.613) 4.641 31.177 ( 0.051 0.000 3.574) 3.574 31.348 ( 8.509 0.000 -1.013) 8.569 31.861 ( -12.296 0.000 5.644) 13.529 31.924 ( 3.058 0.000 -0.962) 3.206 32.698 ( -13.723 0.000 14.248) 19.782 32.980 ( -11.619 0.000 4.859) 12.594 33.866 ( 20.866 0.000 -11.165) 23.665 34.160 ( 4.386 0.000 -13.926) 14.600 ======================= Grid point 128 (43/80) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 11.004 0.000 5.234) 12.185 1.113 ( -2.436 0.000 -0.261) 2.450 1.189 ( -0.311 0.000 -1.615) 1.645 1.191 ( 13.504 0.000 13.412) 19.032 1.327 ( -4.372 0.000 -1.062) 4.499 1.459 ( 9.604 0.000 3.847) 10.346 1.639 ( -6.581 0.000 3.955) 7.678 1.770 ( -0.798 0.000 1.774) 1.945 1.822 ( 7.443 0.000 2.462) 7.840 1.913 ( 6.045 0.000 1.173) 6.157 2.032 ( 0.079 0.000 3.776) 3.777 2.129 ( -4.884 0.000 2.637) 5.550 2.319 ( -5.996 0.000 2.531) 6.508 2.351 ( 7.538 0.000 0.806) 7.581 2.401 ( -7.262 0.000 1.955) 7.520 2.455 ( 2.673 0.000 4.276) 5.042 2.584 ( -3.210 0.000 -4.525) 5.548 2.704 ( 1.856 0.000 -4.713) 5.065 2.775 ( 1.002 0.000 3.226) 3.378 2.811 ( 0.824 0.000 -4.935) 5.004 2.872 ( 7.329 0.000 7.819) 10.717 3.006 ( -3.524 0.000 -2.732) 4.459 3.076 ( -14.975 0.000 5.050) 15.804 3.207 ( -7.770 0.000 3.224) 8.413 3.403 ( 1.194 0.000 2.548) 2.814 3.488 ( -2.123 0.000 0.475) 2.175 3.605 ( 2.568 0.000 0.294) 2.585 3.612 ( 6.100 0.000 3.482) 7.024 3.659 ( 0.245 0.000 -0.587) 0.636 3.865 ( 1.326 0.000 -0.313) 1.362 3.884 ( -4.848 0.000 -1.836) 5.183 3.986 ( -3.851 0.000 0.828) 3.939 4.173 ( 3.275 0.000 5.975) 6.813 4.320 ( -3.533 0.000 3.208) 4.772 4.911 ( 8.932 0.000 -10.318) 13.647 5.143 ( -1.845 0.000 -17.498) 17.595 10.055 ( -0.032 0.000 -0.514) 0.515 10.062 ( -0.404 0.000 -0.445) 0.602 10.146 ( 0.387 0.000 -0.244) 0.457 10.157 ( -0.055 0.000 -0.661) 0.664 10.207 ( 1.196 0.000 0.426) 1.269 10.283 ( -2.312 0.000 -1.417) 2.712 10.334 ( 0.789 0.000 1.001) 1.275 10.374 ( -1.026 0.000 -0.212) 1.048 14.779 ( 0.330 0.000 1.036) 1.087 14.793 ( -0.304 0.000 0.739) 0.799 14.828 ( -0.483 0.000 -0.145) 0.505 14.845 ( -1.220 0.000 -1.081) 1.630 14.990 ( 0.020 0.000 0.609) 0.609 14.997 ( 0.005 0.000 -0.875) 0.875 14.999 ( -0.083 0.000 -0.848) 0.852 15.008 ( -0.874 0.000 0.199) 0.896 15.203 ( 0.932 0.000 -0.211) 0.956 15.217 ( 0.233 0.000 -0.560) 0.606 15.311 ( 2.671 0.000 1.903) 3.279 15.351 ( 1.310 0.000 0.796) 1.533 22.430 ( 0.244 0.000 0.358) 0.434 22.443 ( -0.388 0.000 0.070) 0.394 22.465 ( 0.146 0.000 -0.055) 0.156 22.471 ( -0.145 0.000 -0.266) 0.303 30.193 ( 0.386 0.000 4.143) 4.161 30.209 ( -0.378 0.000 4.204) 4.221 30.600 ( 0.728 0.000 -4.035) 4.100 30.633 ( -0.834 0.000 -4.448) 4.525 31.216 ( 3.966 0.000 6.357) 7.493 31.463 ( -2.444 0.000 2.512) 3.505 31.691 ( 2.653 0.000 9.507) 9.870 31.994 ( 0.786 0.000 -2.326) 2.455 32.496 ( -5.649 0.000 9.705) 11.229 32.746 ( -12.301 0.000 1.897) 12.447 34.153 ( 9.390 0.000 -13.221) 16.216 34.241 ( 3.151 0.000 -12.969) 13.347 ======================= Grid point 129 (44/80) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -9.329 0.000 3.328) 9.904 0.980 ( 9.329 0.000 3.328) 9.904 1.246 ( -4.097 0.000 -3.029) 5.095 1.246 ( 4.097 0.000 -3.029) 5.095 1.441 ( -12.222 0.000 10.249) 15.951 1.441 ( 12.222 0.000 10.249) 15.951 1.662 ( -10.148 0.000 1.041) 10.201 1.662 ( 10.148 0.000 1.041) 10.201 1.946 ( -3.777 0.000 3.423) 5.098 1.946 ( 3.777 0.000 3.423) 5.098 2.057 ( -4.013 0.000 0.216) 4.019 2.057 ( 4.013 0.000 0.216) 4.019 2.283 ( -3.436 0.000 0.554) 3.480 2.283 ( 3.436 0.000 0.554) 3.480 2.451 ( -3.445 0.000 -5.859) 6.796 2.451 ( 3.445 0.000 -5.859) 6.796 2.737 ( -16.557 0.000 10.193) 19.443 2.737 ( 16.557 0.000 10.193) 19.443 2.740 ( -2.240 0.000 -1.883) 2.926 2.740 ( 2.240 0.000 -1.883) 2.926 2.907 ( -6.105 0.000 -1.961) 6.412 2.907 ( 6.105 0.000 -1.961) 6.412 3.044 ( -8.559 0.000 7.195) 11.181 3.044 ( 8.559 0.000 7.195) 11.181 3.443 ( -2.470 0.000 1.441) 2.859 3.443 ( 2.470 0.000 1.441) 2.859 3.646 ( -1.505 0.000 -0.257) 1.527 3.646 ( 1.505 0.000 -0.257) 1.527 3.752 ( -7.433 0.000 1.573) 7.598 3.752 ( 7.433 0.000 1.573) 7.598 3.920 ( -3.121 0.000 -1.166) 3.331 3.920 ( 3.121 0.000 -1.166) 3.331 4.246 ( -4.047 0.000 4.160) 5.804 4.246 ( 4.047 0.000 4.160) 5.804 5.062 ( -6.379 0.000 -14.245) 15.608 5.062 ( 6.379 0.000 -14.245) 15.608 10.056 ( -0.169 0.000 -0.481) 0.510 10.056 ( 0.169 0.000 -0.481) 0.510 10.154 ( -0.333 0.000 -0.393) 0.515 10.154 ( 0.333 0.000 -0.393) 0.515 10.239 ( -2.079 0.000 -0.666) 2.183 10.239 ( 2.079 0.000 -0.666) 2.183 10.353 ( -1.094 0.000 0.333) 1.144 10.353 ( 1.094 0.000 0.333) 1.144 14.786 ( -0.368 0.000 0.893) 0.966 14.786 ( 0.368 0.000 0.893) 0.966 14.829 ( -0.474 0.000 -0.672) 0.822 14.829 ( 0.474 0.000 -0.672) 0.822 14.994 ( -0.490 0.000 0.236) 0.544 14.994 ( 0.490 0.000 0.236) 0.544 14.998 ( -0.053 0.000 -0.867) 0.869 14.998 ( 0.053 0.000 -0.867) 0.869 15.216 ( -0.357 0.000 -0.313) 0.475 15.216 ( 0.357 0.000 -0.313) 0.475 15.351 ( -1.207 0.000 1.810) 2.176 15.351 ( 1.207 0.000 1.810) 2.176 22.436 ( -0.355 0.000 0.216) 0.415 22.436 ( 0.355 0.000 0.216) 0.415 22.468 ( -0.164 0.000 -0.177) 0.241 22.468 ( 0.164 0.000 -0.177) 0.241 30.201 ( -0.441 0.000 4.169) 4.192 30.201 ( 0.441 0.000 4.169) 4.192 30.616 ( -0.901 0.000 -4.234) 4.329 30.616 ( 0.901 0.000 -4.234) 4.329 31.327 ( -7.410 0.000 8.689) 11.419 31.327 ( 7.410 0.000 8.689) 11.419 31.880 ( -11.202 0.000 0.855) 11.235 31.880 ( 11.202 0.000 0.855) 11.235 32.536 ( -8.450 0.000 3.856) 9.288 32.536 ( 8.450 0.000 3.856) 9.288 34.256 ( -1.938 0.000 -12.692) 12.839 34.256 ( 1.938 0.000 -12.692) 12.839 ======================= Grid point 133 (45/80) ======================= q-point: ( 0.00 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 18.382 8.383) 20.203 0.895 ( 0.000 6.283 14.074) 15.413 1.143 ( 0.000 -7.276 4.892) 8.768 1.164 ( 0.000 7.514 -4.128) 8.574 1.349 ( 0.000 5.935 4.584) 7.499 1.572 ( 0.000 -0.434 -1.469) 1.531 1.646 ( 0.000 7.558 21.262) 22.565 1.669 ( 0.000 0.614 0.202) 0.646 1.742 ( 0.000 13.325 -0.909) 13.356 1.814 ( 0.000 6.460 -1.891) 6.731 2.112 ( 0.000 2.964 3.184) 4.350 2.158 ( 0.000 2.105 -2.321) 3.133 2.383 ( 0.000 -1.660 0.167) 1.669 2.482 ( 0.000 -2.744 8.649) 9.074 2.522 ( 0.000 -3.770 -1.028) 3.907 2.571 ( 0.000 -0.889 -0.493) 1.016 2.581 ( 0.000 0.745 0.014) 0.746 2.624 ( 0.000 2.085 5.408) 5.796 2.748 ( 0.000 -0.388 0.609) 0.722 2.755 ( 0.000 2.001 2.656) 3.325 2.927 ( 0.000 -1.067 -3.127) 3.304 2.936 ( 0.000 -0.261 -3.126) 3.137 3.244 ( 0.000 -0.046 -5.601) 5.601 3.342 ( 0.000 -1.192 -2.407) 2.686 3.351 ( 0.000 -6.845 4.072) 7.965 3.507 ( 0.000 -1.808 -1.471) 2.331 3.546 ( 0.000 0.193 -2.168) 2.176 3.630 ( 0.000 2.046 -2.109) 2.938 3.790 ( 0.000 5.757 1.855) 6.049 3.837 ( 0.000 4.894 3.208) 5.851 3.998 ( 0.000 2.442 2.506) 3.498 4.111 ( 0.000 1.199 6.632) 6.740 4.254 ( 0.000 -1.296 -3.056) 3.320 4.324 ( 0.000 -3.082 -1.378) 3.375 4.587 ( 0.000 -4.783 -3.976) 6.220 5.023 ( 0.000 -5.392 -11.165) 12.399 10.053 ( 0.000 -0.379 -0.424) 0.569 10.065 ( 0.000 -0.847 -0.587) 1.030 10.145 ( 0.000 0.611 -0.111) 0.621 10.170 ( 0.000 0.851 -0.160) 0.866 10.187 ( 0.000 -0.247 0.846) 0.881 10.320 ( 0.000 -1.704 -1.866) 2.527 10.325 ( 0.000 0.526 1.697) 1.777 10.405 ( 0.000 0.794 -0.808) 1.133 14.773 ( 0.000 0.029 0.910) 0.911 14.792 ( 0.000 -0.490 0.331) 0.591 14.871 ( 0.000 0.512 -0.124) 0.527 14.885 ( 0.000 -0.010 -0.950) 0.950 14.986 ( 0.000 0.227 0.600) 0.641 15.004 ( 0.000 0.210 -0.847) 0.872 15.020 ( 0.000 0.997 -0.449) 1.093 15.021 ( 0.000 -0.308 0.614) 0.687 15.181 ( 0.000 0.059 -0.033) 0.068 15.181 ( 0.000 0.086 0.100) 0.132 15.243 ( 0.000 -0.521 0.834) 0.984 15.269 ( 0.000 -0.799 -0.286) 0.848 22.424 ( 0.000 -0.120 0.448) 0.464 22.449 ( 0.000 -0.342 -0.143) 0.371 22.458 ( 0.000 -0.294 0.170) 0.339 22.470 ( 0.000 -0.356 -0.322) 0.480 30.237 ( 0.000 4.690 2.989) 5.562 30.311 ( 0.000 7.548 -1.412) 7.679 30.612 ( 0.000 2.237 -3.967) 4.554 30.694 ( 0.000 3.950 -3.991) 5.615 31.228 ( 0.000 1.176 1.285) 1.742 31.233 ( 0.000 0.916 -0.691) 1.147 31.873 ( 0.000 0.386 0.657) 0.762 32.052 ( 0.000 2.110 -5.473) 5.866 32.853 ( 0.000 -3.819 13.440) 13.972 33.141 ( 0.000 -3.061 11.316) 11.723 33.404 ( 0.000 -8.251 -1.002) 8.311 34.032 ( 0.000 -7.388 -13.994) 15.825 ======================= Grid point 134 (46/80) ======================= q-point: ( 0.17 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 4.697 15.327 7.836) 17.843 1.010 ( 10.456 6.356 12.441) 17.450 1.158 ( 1.503 -5.997 4.956) 7.923 1.179 ( 1.238 6.897 -2.700) 7.509 1.367 ( 1.320 6.949 2.989) 7.678 1.559 ( -1.895 5.891 5.738) 8.439 1.614 ( 3.367 -0.452 -2.995) 4.529 1.721 ( 1.000 5.611 3.846) 6.876 1.821 ( 3.884 5.503 4.236) 7.957 1.876 ( 6.181 4.434 0.547) 7.626 2.007 ( -3.871 3.706 4.550) 7.030 2.250 ( 4.119 0.273 0.735) 4.193 2.300 ( -10.015 -0.180 6.570) 11.979 2.392 ( -1.905 -3.051 -5.201) 6.324 2.451 ( -5.912 1.285 2.375) 6.500 2.570 ( -0.199 1.381 3.456) 3.727 2.633 ( 4.129 -0.695 0.035) 4.187 2.687 ( -2.408 0.566 -2.273) 3.360 2.731 ( 1.705 0.190 5.534) 5.794 2.762 ( 2.506 0.344 3.094) 3.997 2.846 ( -3.552 0.655 -3.000) 4.696 3.009 ( 2.406 -0.935 -3.108) 4.041 3.252 ( -2.592 -1.330 -3.845) 4.824 3.318 ( 0.626 -0.918 0.562) 1.245 3.336 ( -2.559 -3.801 2.586) 5.262 3.515 ( 0.584 -2.144 -1.706) 2.802 3.544 ( -0.203 0.433 -0.242) 0.536 3.632 ( -0.151 0.756 -3.496) 3.580 3.703 ( -4.511 7.104 3.799) 9.233 3.875 ( 1.819 3.839 1.808) 4.617 3.989 ( -1.172 2.768 1.965) 3.591 4.115 ( -2.365 2.400 2.824) 4.396 4.146 ( -3.738 0.206 2.402) 4.448 4.345 ( -0.472 -2.557 0.723) 2.698 4.670 ( 7.180 -6.233 -5.789) 11.132 5.038 ( 0.815 -8.124 -13.624) 15.883 10.052 ( -0.092 -0.396 -0.399) 0.570 10.062 ( -0.192 -0.602 -0.541) 0.832 10.151 ( 0.564 0.905 -0.242) 1.093 10.171 ( 0.142 0.762 0.017) 0.776 10.189 ( 0.322 0.064 0.301) 0.446 10.303 ( -1.473 -1.548 -1.501) 2.611 10.329 ( 0.324 0.415 1.257) 1.363 10.398 ( -0.657 0.745 -0.704) 1.217 14.772 ( -0.086 -0.234 0.882) 0.917 14.790 ( -0.200 -0.512 0.395) 0.677 14.852 ( -1.476 0.466 0.130) 1.554 14.871 ( -1.277 0.017 -0.957) 1.596 14.986 ( 0.033 0.145 0.457) 0.480 15.002 ( -0.157 0.143 -0.849) 0.876 15.013 ( -0.297 0.662 -0.130) 0.737 15.022 ( -0.346 -0.088 0.498) 0.613 15.183 ( 0.866 -0.024 0.010) 0.867 15.204 ( 1.069 -0.086 -0.515) 1.190 15.256 ( 1.471 -0.757 1.243) 2.070 15.294 ( 2.086 -1.290 0.078) 2.454 22.425 ( 0.101 -0.132 0.413) 0.445 22.446 ( -0.273 -0.319 -0.061) 0.424 22.459 ( 0.112 -0.309 0.078) 0.338 22.469 ( -0.082 -0.356 -0.309) 0.478 30.242 ( 0.475 4.867 2.861) 5.666 30.304 ( -0.607 7.342 -0.824) 7.413 30.617 ( 0.565 2.352 -4.078) 4.742 30.690 ( -0.414 4.072 -4.226) 5.883 31.189 ( 0.266 1.171 3.060) 3.288 31.364 ( 9.032 1.477 -1.560) 9.284 31.875 ( -7.350 0.809 4.681) 8.751 31.956 ( -0.605 3.691 0.061) 3.740 32.687 ( -12.676 -1.158 13.086) 18.255 32.944 ( -11.570 -3.014 5.501) 13.161 33.727 ( 19.251 -12.156 -6.226) 23.604 34.071 ( 3.373 -8.323 -12.846) 15.674 ======================= Grid point 135 (47/80) ======================= q-point: ( 0.33 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 7.118 9.739 5.788) 13.380 1.129 ( -3.484 0.510 3.390) 4.888 1.232 ( 6.670 4.561 9.620) 12.563 1.256 ( 10.029 4.921 1.250) 11.241 1.381 ( -0.586 6.756 1.170) 6.882 1.573 ( 3.293 7.713 1.041) 8.451 1.644 ( -3.053 1.215 -0.271) 3.297 1.779 ( -0.787 0.825 2.406) 2.663 1.798 ( 3.882 -1.229 2.274) 4.664 1.950 ( -0.126 3.130 1.950) 3.690 2.050 ( 3.570 1.155 0.111) 3.754 2.122 ( -5.455 0.452 3.623) 6.564 2.276 ( -2.405 -3.517 6.361) 7.656 2.333 ( -4.832 0.654 1.617) 5.137 2.410 ( 3.476 2.924 -5.590) 7.202 2.576 ( -1.874 1.563 3.601) 4.350 2.626 ( 2.713 6.491 0.072) 7.036 2.697 ( 0.760 0.187 -3.666) 3.748 2.745 ( -0.983 -1.944 2.367) 3.217 2.796 ( 3.180 -0.001 -2.363) 3.962 2.885 ( 6.073 0.924 6.513) 8.952 2.999 ( -3.081 -0.869 -2.163) 3.863 3.119 ( -10.880 2.948 4.049) 11.977 3.210 ( -7.810 0.553 4.206) 8.888 3.384 ( 3.527 -1.207 0.700) 3.794 3.507 ( -1.923 1.009 -2.112) 3.029 3.551 ( 1.643 -2.434 0.805) 3.045 3.616 ( -0.708 -2.350 -3.236) 4.061 3.711 ( 4.277 6.099 2.842) 7.973 3.907 ( 1.361 2.847 -0.317) 3.171 3.938 ( -4.152 4.736 1.324) 6.436 4.015 ( -4.073 2.581 1.585) 5.076 4.175 ( 2.981 0.282 4.997) 5.826 4.307 ( -3.047 -1.182 2.297) 3.995 4.819 ( 7.699 -8.617 -9.074) 14.692 5.027 ( -2.268 -10.661 -14.583) 18.206 10.051 ( 0.018 -0.339 -0.376) 0.506 10.058 ( -0.250 -0.267 -0.501) 0.621 10.163 ( 0.635 1.427 -0.370) 1.605 10.175 ( 0.141 1.159 -0.287) 1.203 10.201 ( 0.967 -0.181 -0.181) 1.000 10.268 ( -2.106 -1.334 -1.289) 2.807 10.339 ( 0.772 0.399 0.848) 1.214 10.381 ( -1.108 0.611 -0.379) 1.321 14.771 ( 0.037 -0.715 0.833) 1.099 14.783 ( -0.496 -0.737 0.678) 1.117 14.831 ( -0.584 0.164 -0.149) 0.625 14.846 ( -1.186 0.042 -0.896) 1.487 14.988 ( 0.132 0.096 0.172) 0.237 14.998 ( -0.242 -0.013 -0.736) 0.775 15.008 ( -0.243 0.563 -0.138) 0.628 15.012 ( -0.480 0.270 0.318) 0.636 15.202 ( 0.923 -0.076 -0.121) 0.934 15.216 ( 0.246 -0.115 -0.481) 0.552 15.295 ( 2.258 -1.446 1.864) 3.266 15.328 ( 1.092 -1.968 1.005) 2.465 22.428 ( 0.217 -0.168 0.315) 0.418 22.440 ( -0.355 -0.275 0.053) 0.452 22.461 ( 0.138 -0.330 -0.052) 0.361 22.467 ( -0.144 -0.354 -0.262) 0.464 30.254 ( 0.780 5.327 2.409) 5.898 30.289 ( -0.930 6.749 0.407) 6.825 30.633 ( 1.044 2.774 -4.360) 5.272 30.677 ( -0.942 4.020 -4.588) 6.172 31.238 ( 4.734 2.196 6.636) 8.443 31.510 ( -0.428 4.488 1.654) 4.802 31.706 ( 0.830 1.538 10.045) 10.196 32.018 ( 1.144 2.638 -1.973) 3.487 32.482 ( -6.525 -1.498 9.510) 11.630 32.717 ( -11.816 -2.427 2.281) 12.276 34.009 ( 9.986 -13.379 -10.553) 19.751 34.129 ( 1.971 -10.322 -11.590) 15.644 ======================= Grid point 136 (48/80) ======================= q-point: (-0.50 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -6.568 4.549 4.138) 8.998 1.027 ( 6.568 4.549 4.138) 8.998 1.326 ( -4.183 6.131 0.607) 7.447 1.326 ( 4.183 6.131 0.607) 7.447 1.478 ( -10.699 3.671 7.345) 13.487 1.478 ( 10.699 3.671 7.345) 13.487 1.701 ( -7.125 3.813 0.252) 8.085 1.701 ( 7.125 3.813 0.252) 8.085 1.899 ( -3.653 -2.901 1.403) 4.871 1.899 ( 3.653 -2.901 1.403) 4.871 2.085 ( -0.965 1.001 -0.876) 1.643 2.085 ( 0.965 1.001 -0.876) 1.643 2.254 ( -2.631 0.163 3.435) 4.330 2.254 ( 2.631 0.163 3.435) 4.330 2.498 ( -4.650 1.580 -3.700) 6.150 2.498 ( 4.650 1.580 -3.700) 6.150 2.705 ( -1.517 -0.484 -1.696) 2.326 2.705 ( 1.517 -0.484 -1.696) 2.326 2.814 ( -10.912 2.597 5.241) 12.381 2.814 ( 10.912 2.597 5.241) 12.381 2.918 ( -6.698 3.784 0.602) 7.716 2.918 ( 6.698 3.784 0.602) 7.716 3.056 ( -7.904 0.707 7.123) 10.664 3.056 ( 7.904 0.707 7.123) 10.664 3.452 ( -3.447 0.784 -0.253) 3.544 3.452 ( 3.447 0.784 -0.253) 3.544 3.592 ( -1.945 -3.719 -1.997) 4.648 3.592 ( 1.945 -3.719 -1.997) 4.648 3.822 ( -6.438 5.406 1.919) 8.623 3.822 ( 6.438 5.406 1.919) 8.623 3.954 ( -2.654 2.856 0.793) 3.979 3.954 ( 2.654 2.856 0.793) 3.979 4.240 ( -3.649 -0.438 3.234) 4.896 4.240 ( 3.649 -0.438 3.234) 4.896 4.950 ( -5.640 -10.423 -12.400) 17.153 4.950 ( 5.640 -10.423 -12.400) 17.153 10.053 ( -0.205 -0.223 -0.430) 0.526 10.053 ( 0.205 -0.223 -0.430) 0.526 10.173 ( -0.351 1.624 -0.440) 1.719 10.173 ( 0.351 1.624 -0.440) 1.719 10.228 ( -1.836 -0.895 -0.737) 2.172 10.228 ( 1.836 -0.895 -0.737) 2.172 10.358 ( -1.157 0.455 0.178) 1.256 10.358 ( 1.157 0.455 0.178) 1.256 14.775 ( -0.353 -0.947 0.814) 1.298 14.775 ( 0.353 -0.947 0.814) 1.298 14.830 ( -0.430 0.063 -0.636) 0.770 14.830 ( 0.430 0.063 -0.636) 0.770 14.992 ( -0.333 0.017 -0.228) 0.403 14.992 ( 0.333 0.017 -0.228) 0.403 15.006 ( -0.121 0.506 -0.091) 0.528 15.006 ( 0.121 0.506 -0.091) 0.528 15.215 ( -0.347 -0.093 -0.246) 0.435 15.215 ( 0.347 -0.093 -0.246) 0.435 15.329 ( -1.009 -1.984 1.830) 2.882 15.329 ( 1.009 -1.984 1.830) 2.882 22.433 ( -0.321 -0.220 0.183) 0.430 22.433 ( 0.321 -0.220 0.183) 0.430 22.464 ( -0.159 -0.346 -0.174) 0.419 22.464 ( 0.159 -0.346 -0.174) 0.419 30.271 ( -0.948 5.989 1.574) 6.265 30.271 ( 0.948 5.989 1.574) 6.265 30.655 ( -1.224 3.464 -4.623) 5.905 30.655 ( 1.224 3.464 -4.623) 5.905 31.367 ( -8.480 4.085 9.497) 13.371 31.367 ( 8.480 4.085 9.497) 13.371 31.898 ( -11.907 1.867 0.694) 12.072 31.898 ( 11.907 1.867 0.694) 12.072 32.513 ( -8.296 -1.980 4.057) 9.445 32.513 ( 8.296 -1.980 4.057) 9.445 34.126 ( -2.712 -12.182 -11.207) 16.774 34.126 ( 2.712 -12.182 -11.207) 16.774 ======================= Grid point 140 (49/80) ======================= q-point: ( 0.00 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 0.000 -4.235 2.559) 4.948 1.045 ( 0.000 6.267 3.099) 6.991 1.093 ( 0.000 16.372 8.149) 18.288 1.303 ( 0.000 6.875 5.454) 8.775 1.501 ( 0.000 8.572 5.876) 10.392 1.557 ( 0.000 -3.173 2.720) 4.180 1.682 ( 0.000 3.390 2.108) 3.992 1.804 ( 0.000 6.317 5.353) 8.280 1.960 ( 0.000 6.654 -6.012) 8.967 2.026 ( 0.000 12.110 -3.653) 12.649 2.171 ( 0.000 2.921 8.439) 8.930 2.262 ( 0.000 4.787 -0.377) 4.802 2.357 ( 0.000 -0.656 -7.058) 7.088 2.433 ( 0.000 -1.042 4.831) 4.942 2.482 ( 0.000 2.196 5.956) 6.348 2.546 ( 0.000 1.217 1.711) 2.100 2.607 ( 0.000 1.723 1.162) 2.078 2.684 ( 0.000 3.048 2.086) 3.694 2.710 ( 0.000 -3.246 1.316) 3.503 2.800 ( 0.000 2.298 -2.393) 3.318 2.919 ( 0.000 0.535 0.259) 0.594 2.926 ( 0.000 -0.978 0.080) 0.981 3.161 ( 0.000 -8.588 5.171) 10.025 3.270 ( 0.000 -0.198 -6.938) 6.941 3.295 ( 0.000 -3.312 1.688) 3.718 3.489 ( 0.000 0.260 -3.996) 4.005 3.544 ( 0.000 -0.809 -3.599) 3.689 3.682 ( 0.000 2.648 -3.903) 4.717 3.900 ( 0.000 4.754 1.512) 4.989 3.935 ( 0.000 4.062 3.166) 5.150 4.063 ( 0.000 3.755 4.927) 6.195 4.144 ( 0.000 1.710 4.259) 4.589 4.206 ( 0.000 -2.777 -2.027) 3.438 4.237 ( 0.000 -5.087 -1.090) 5.203 4.473 ( 0.000 -5.535 -3.063) 6.326 4.875 ( 0.000 -8.951 -6.216) 10.898 10.045 ( 0.000 -0.374 -0.185) 0.417 10.051 ( 0.000 -0.386 -0.509) 0.638 10.157 ( 0.000 -1.170 1.644) 2.018 10.160 ( 0.000 0.834 0.183) 0.854 10.210 ( 0.000 1.379 -1.522) 2.054 10.275 ( 0.000 -2.539 -1.767) 3.093 10.345 ( 0.000 1.525 1.258) 1.977 10.424 ( 0.000 1.045 -1.104) 1.521 14.773 ( 0.000 0.062 0.435) 0.439 14.785 ( 0.000 -0.125 -0.038) 0.131 14.883 ( 0.000 0.638 0.222) 0.676 14.887 ( 0.000 0.231 -0.298) 0.377 14.997 ( 0.000 0.726 0.271) 0.775 15.008 ( 0.000 0.103 -0.920) 0.926 15.013 ( 0.000 -0.346 0.827) 0.896 15.025 ( 0.000 -0.508 -0.036) 0.509 15.183 ( 0.000 0.122 -0.022) 0.124 15.184 ( 0.000 0.167 0.139) 0.218 15.229 ( 0.000 -0.822 0.723) 1.095 15.248 ( 0.000 -1.207 -0.112) 1.212 22.421 ( 0.000 -0.083 0.327) 0.337 22.442 ( 0.000 -0.327 -0.124) 0.349 22.450 ( 0.000 -0.412 0.151) 0.439 22.461 ( 0.000 -0.572 -0.288) 0.640 30.347 ( 0.000 5.461 0.263) 5.468 30.464 ( 0.000 6.887 -7.588) 10.247 30.655 ( 0.000 1.632 -4.702) 4.977 30.796 ( 0.000 5.565 -3.210) 6.425 31.252 ( 0.000 0.603 -4.294) 4.336 31.257 ( 0.000 1.418 1.485) 2.053 31.888 ( 0.000 1.221 3.114) 3.345 32.104 ( 0.000 2.603 -3.558) 4.409 32.765 ( 0.000 -3.944 12.757) 13.353 33.077 ( 0.000 -2.579 10.919) 11.220 33.232 ( 0.000 -7.880 3.362) 8.568 33.831 ( 0.000 -11.796 -11.649) 16.578 ======================= Grid point 141 (50/80) ======================= q-point: ( 0.17 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 1.738 0.872 -0.430) 1.991 1.084 ( 4.743 7.312 10.572) 13.701 1.189 ( 8.975 10.573 3.004) 14.190 1.302 ( -0.033 5.975 7.834) 9.852 1.520 ( 1.192 7.249 5.551) 9.208 1.591 ( 3.124 -1.048 1.924) 3.815 1.665 ( 0.079 3.575 2.617) 4.431 1.813 ( -0.953 1.919 1.028) 2.376 1.916 ( -3.185 5.112 -2.916) 6.692 2.042 ( 0.882 11.579 -3.260) 12.061 2.173 ( 0.131 5.497 6.981) 8.886 2.232 ( -2.373 2.752 -0.858) 3.734 2.279 ( -7.931 0.874 2.213) 8.280 2.396 ( 2.078 -1.422 -1.251) 2.812 2.500 ( -4.935 3.318 0.795) 6.000 2.548 ( -0.185 0.522 0.781) 0.958 2.628 ( 6.355 1.379 2.508) 6.970 2.700 ( -2.659 -2.828 0.896) 3.984 2.755 ( 3.125 3.147 2.012) 4.870 2.779 ( 1.683 2.537 1.654) 3.465 2.890 ( -0.919 3.012 2.145) 3.810 2.975 ( 1.979 -2.422 -2.147) 3.794 3.172 ( -0.801 -6.432 3.859) 7.543 3.231 ( 0.662 -3.055 -2.813) 4.205 3.354 ( 2.288 0.938 -0.788) 2.595 3.477 ( -0.700 -0.773 -3.401) 3.557 3.540 ( -0.318 -1.057 -2.879) 3.084 3.670 ( -1.730 2.303 -5.272) 6.008 3.848 ( -3.308 6.794 3.197) 8.205 3.948 ( 0.786 2.996 2.306) 3.861 4.055 ( -0.815 3.356 4.799) 5.912 4.141 ( -2.682 -1.030 -0.295) 2.888 4.164 ( -0.131 2.325 3.199) 3.956 4.276 ( 1.870 -3.868 -0.891) 4.388 4.514 ( 3.627 -8.120 -3.915) 9.717 4.836 ( -3.596 -10.986 -7.081) 13.556 10.044 ( -0.025 -0.314 -0.170) 0.358 10.053 ( 0.167 -0.228 -0.571) 0.637 10.157 ( 0.114 -1.207 1.396) 1.849 10.172 ( 1.035 0.918 0.070) 1.385 10.217 ( 0.595 1.488 -1.583) 2.252 10.264 ( -0.963 -2.021 -1.697) 2.810 10.344 ( -0.012 1.195 1.132) 1.646 10.416 ( -0.824 0.938 -1.018) 1.611 14.767 ( -0.547 -0.153 0.509) 0.762 14.783 ( -0.292 -0.122 0.026) 0.317 14.863 ( -1.733 0.590 0.285) 1.853 14.873 ( -1.251 0.242 -0.404) 1.337 14.995 ( -0.163 0.562 0.113) 0.596 15.005 ( -0.321 0.021 -0.819) 0.880 15.016 ( 0.127 -0.160 0.696) 0.726 15.019 ( -0.383 -0.353 0.374) 0.641 15.183 ( 0.702 0.085 0.201) 0.735 15.202 ( 0.894 -0.108 -0.315) 0.955 15.236 ( 0.865 -1.051 1.010) 1.695 15.263 ( 1.219 -1.628 0.257) 2.050 22.422 ( 0.071 -0.099 0.295) 0.319 22.439 ( -0.239 -0.309 -0.069) 0.397 22.451 ( 0.079 -0.436 0.075) 0.449 22.460 ( -0.081 -0.571 -0.276) 0.639 30.354 ( 0.741 5.542 -0.065) 5.592 30.456 ( -0.895 6.834 -6.828) 9.702 30.661 ( 0.707 1.480 -4.847) 5.117 30.792 ( -0.572 5.256 -4.594) 7.005 31.221 ( 1.453 1.886 2.380) 3.366 31.398 ( 10.104 1.507 -2.436) 10.502 31.896 ( -1.978 1.719 5.232) 5.851 32.066 ( -0.981 6.361 0.837) 6.490 32.647 ( -10.795 -2.533 11.371) 15.883 32.892 ( -11.310 -1.265 5.907) 12.823 33.447 ( 13.323 -13.910 0.872) 19.281 33.846 ( 1.165 -13.078 -10.774) 16.984 ======================= Grid point 142 (51/80) ======================= q-point: ( 0.33 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 2.689 5.866 2.241) 6.831 1.178 ( 2.455 7.781 9.232) 12.320 1.312 ( 2.752 2.353 7.500) 8.328 1.389 ( 10.537 8.098 3.132) 13.654 1.513 ( -2.691 4.323 7.293) 8.895 1.633 ( 0.581 -1.693 3.035) 3.524 1.722 ( 3.310 4.790 -1.828) 6.102 1.784 ( 1.768 -0.817 1.191) 2.283 1.845 ( -4.547 5.637 -1.797) 7.462 2.032 ( -3.876 5.780 -1.830) 7.196 2.119 ( -2.474 7.144 1.240) 7.662 2.188 ( -2.315 3.372 -0.403) 4.109 2.237 ( 2.213 2.922 3.346) 4.963 2.368 ( -4.333 0.459 0.842) 4.438 2.460 ( 0.607 1.156 -0.625) 1.447 2.537 ( -1.434 -0.804 1.195) 2.033 2.657 ( -0.213 -3.455 2.113) 4.055 2.730 ( 3.059 0.467 -1.411) 3.400 2.747 ( -1.358 0.902 -1.659) 2.326 2.861 ( 2.862 3.045 5.004) 6.519 2.932 ( 5.613 6.129 4.084) 9.260 2.978 ( 0.643 0.311 -0.177) 0.736 3.152 ( -1.698 -0.347 0.571) 1.825 3.218 ( -4.535 -0.156 3.445) 5.697 3.392 ( 3.201 1.915 -1.660) 4.083 3.480 ( 0.876 -2.178 -2.770) 3.631 3.526 ( -1.493 -1.612 -2.899) 3.637 3.603 ( -4.613 1.316 -5.587) 7.364 3.844 ( 3.254 6.539 3.565) 8.127 3.966 ( 1.076 2.794 1.313) 3.269 4.029 ( -2.082 3.645 4.444) 6.113 4.070 ( -3.602 2.297 1.084) 4.407 4.190 ( 1.961 1.221 2.807) 3.635 4.280 ( -1.497 -1.304 0.631) 2.083 4.594 ( 4.448 -12.389 -6.110) 14.513 4.757 ( -4.228 -14.600 -8.561) 17.445 10.046 ( 0.195 -0.134 -0.204) 0.312 10.055 ( -0.074 -0.006 -0.531) 0.536 10.164 ( 0.669 -1.462 0.854) 1.821 10.190 ( 0.479 0.463 0.047) 0.668 10.227 ( 0.351 1.257 -1.658) 2.110 10.245 ( -0.745 0.403 -1.626) 1.834 10.348 ( 0.533 0.492 0.675) 0.991 10.394 ( -1.391 0.636 -0.722) 1.691 14.757 ( -0.320 -0.440 0.670) 0.863 14.772 ( -0.820 -0.211 0.508) 0.987 14.834 ( -0.954 0.125 -0.092) 0.967 14.848 ( -1.256 0.150 -0.552) 1.380 14.993 ( -0.058 0.228 -0.202) 0.311 14.999 ( -0.283 0.011 -0.701) 0.756 15.014 ( -0.110 0.090 0.689) 0.703 15.016 ( -0.071 0.071 0.578) 0.587 15.201 ( 0.869 -0.064 0.058) 0.874 15.213 ( 0.269 -0.160 -0.305) 0.437 15.260 ( 1.428 -1.759 1.513) 2.725 15.283 ( 0.630 -2.264 0.965) 2.540 22.424 ( 0.161 -0.143 0.212) 0.302 22.434 ( -0.300 -0.266 0.010) 0.401 22.453 ( 0.100 -0.485 -0.045) 0.497 22.458 ( -0.133 -0.561 -0.236) 0.623 30.374 ( 1.230 5.747 -1.109) 5.981 30.431 ( -1.535 6.516 -4.923) 8.309 30.684 ( 1.756 1.645 -5.537) 6.037 30.768 ( -1.900 3.962 -6.358) 7.729 31.310 ( 7.517 4.883 7.651) 11.785 31.620 ( 9.652 4.957 -1.354) 10.935 31.760 ( -6.727 4.399 12.266) 14.665 32.119 ( 1.605 7.634 -0.882) 7.851 32.429 ( -8.265 -3.799 9.663) 13.271 32.679 ( -10.960 -0.427 2.443) 11.237 33.668 ( 9.329 -18.650 -4.952) 21.432 33.854 ( -0.848 -15.922 -9.523) 18.572 ======================= Grid point 143 (52/80) ======================= q-point: (-0.50 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -3.231 7.561 4.904) 9.574 1.155 ( 3.231 7.561 4.904) 9.574 1.413 ( -6.282 1.999 9.244) 11.354 1.413 ( 6.282 1.999 9.244) 11.354 1.573 ( -7.278 4.252 2.323) 8.744 1.573 ( 7.278 4.252 2.323) 8.744 1.765 ( -3.209 0.190 -0.328) 3.231 1.765 ( 3.209 0.190 -0.328) 3.231 1.905 ( -7.607 5.702 -0.626) 9.527 1.905 ( 7.607 5.702 -0.626) 9.527 2.134 ( -2.761 5.231 -1.768) 6.173 2.134 ( 2.761 5.231 -1.768) 6.173 2.294 ( -3.463 2.882 2.592) 5.198 2.294 ( 3.463 2.882 2.592) 5.198 2.491 ( -2.685 -1.455 0.061) 3.054 2.491 ( 2.685 -1.455 0.061) 3.054 2.687 ( -2.711 -2.513 1.790) 4.107 2.687 ( 2.711 -2.513 1.790) 4.107 2.820 ( -4.612 -0.100 -2.323) 5.165 2.820 ( 4.612 -0.100 -2.323) 5.165 3.072 ( -6.385 5.416 3.334) 9.012 3.072 ( 6.385 5.416 3.334) 9.012 3.078 ( -8.442 4.724 4.847) 10.821 3.078 ( 8.442 4.724 4.847) 10.821 3.468 ( -3.903 0.385 -2.656) 4.737 3.468 ( 3.903 0.385 -2.656) 4.737 3.524 ( -3.232 -2.406 -4.122) 5.764 3.524 ( 3.232 -2.406 -4.122) 5.764 3.936 ( -4.991 5.125 2.051) 7.442 3.936 ( 4.991 5.125 2.051) 7.442 4.017 ( -1.898 3.082 3.405) 4.969 4.017 ( 1.898 3.082 3.405) 4.969 4.235 ( -2.659 0.023 1.535) 3.070 4.235 ( 2.659 0.023 1.535) 3.070 4.678 ( -4.188 -15.137 -8.185) 17.711 4.678 ( 4.188 -15.137 -8.185) 17.711 10.051 ( -0.294 0.022 -0.340) 0.450 10.051 ( 0.294 0.022 -0.340) 0.450 10.182 ( -1.013 -1.387 0.280) 1.740 10.182 ( 1.013 -1.387 0.280) 1.740 10.235 ( -0.513 2.104 -1.557) 2.667 10.235 ( 0.513 2.104 -1.557) 2.667 10.367 ( -1.340 0.299 -0.116) 1.378 10.367 ( 1.340 0.299 -0.116) 1.378 14.758 ( -0.450 -0.446 0.802) 1.022 14.758 ( 0.450 -0.446 0.802) 1.022 14.830 ( -0.476 -0.032 -0.535) 0.716 14.830 ( 0.476 -0.032 -0.535) 0.716 14.994 ( -0.184 0.074 -0.488) 0.527 14.994 ( 0.184 0.074 -0.488) 0.527 15.014 ( -0.083 0.230 0.624) 0.671 15.014 ( 0.083 0.230 0.624) 0.671 15.212 ( -0.319 -0.125 -0.101) 0.357 15.212 ( 0.319 -0.125 -0.101) 0.357 15.282 ( -0.669 -2.327 1.509) 2.853 15.282 ( 0.669 -2.327 1.509) 2.853 22.428 ( -0.255 -0.205 0.106) 0.344 22.428 ( 0.255 -0.205 0.106) 0.344 22.455 ( -0.132 -0.532 -0.157) 0.571 22.455 ( 0.132 -0.532 -0.157) 0.571 30.401 ( -1.561 6.076 -2.810) 6.874 30.401 ( 1.561 6.076 -2.810) 6.874 30.725 ( -2.359 2.527 -6.398) 7.272 30.725 ( 2.359 2.527 -6.398) 7.272 31.494 ( -11.146 8.183 11.143) 17.759 31.494 ( 11.146 8.183 11.143) 17.759 31.954 ( -14.985 3.285 0.862) 15.366 31.954 ( 14.985 3.285 0.862) 15.366 32.476 ( -9.442 -0.797 4.096) 10.323 32.476 ( 9.442 -0.797 4.096) 10.323 33.802 ( -4.718 -18.531 -8.117) 20.773 33.802 ( 4.718 -18.531 -8.117) 20.773 ======================= Grid point 147 (53/80) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 -1.617 0.072) 1.619 1.085 ( 0.000 -1.807 -4.974) 5.292 1.382 ( 0.000 12.005 8.369) 14.634 1.391 ( 0.000 -0.513 6.834) 6.853 1.612 ( 0.000 12.536 5.289) 13.606 1.657 ( 0.000 4.679 0.889) 4.763 1.780 ( 0.000 4.867 6.608) 8.207 1.843 ( 0.000 -1.024 1.615) 1.913 2.047 ( 0.000 0.132 -1.589) 1.595 2.157 ( 0.000 3.111 1.297) 3.371 2.198 ( 0.000 -4.844 0.864) 4.921 2.240 ( 0.000 2.445 -0.779) 2.566 2.417 ( 0.000 4.185 -1.382) 4.408 2.476 ( 0.000 1.778 4.108) 4.476 2.594 ( 0.000 6.501 5.046) 8.229 2.625 ( 0.000 0.355 -4.684) 4.698 2.636 ( 0.000 -3.299 0.392) 3.323 2.654 ( 0.000 3.067 2.573) 4.003 2.789 ( 0.000 6.593 -0.435) 6.608 2.826 ( 0.000 2.766 -2.905) 4.011 2.907 ( 0.000 -0.023 -0.172) 0.173 2.964 ( 0.000 3.677 3.158) 4.847 3.001 ( 0.000 -3.995 8.633) 9.513 3.223 ( 0.000 -3.600 5.390) 6.482 3.270 ( 0.000 -0.359 -9.839) 9.846 3.486 ( 0.000 -3.066 -3.627) 4.750 3.527 ( 0.000 1.524 -4.998) 5.225 3.718 ( 0.000 0.591 -5.586) 5.618 3.983 ( 0.000 0.559 1.338) 1.450 3.984 ( 0.000 3.575 2.370) 4.289 4.099 ( 0.000 -4.664 -2.874) 5.478 4.137 ( 0.000 -0.813 -0.509) 0.959 4.146 ( 0.000 0.996 6.019) 6.101 4.229 ( 0.000 3.496 2.739) 4.441 4.388 ( 0.000 -2.513 -1.438) 2.895 4.667 ( 0.000 -11.135 -1.655) 11.257 10.040 ( 0.000 -0.042 0.078) 0.089 10.049 ( 0.000 0.068 -0.419) 0.425 10.135 ( 0.000 -0.818 1.047) 1.329 10.173 ( 0.000 0.069 0.385) 0.391 10.226 ( 0.000 -1.777 -1.485) 2.316 10.227 ( 0.000 0.289 -0.941) 0.984 10.385 ( 0.000 2.198 0.179) 2.205 10.442 ( 0.000 0.619 -1.274) 1.416 14.778 ( 0.000 0.385 0.175) 0.423 14.787 ( 0.000 0.224 -0.181) 0.288 14.893 ( 0.000 0.338 0.265) 0.430 14.896 ( 0.000 0.638 0.460) 0.786 14.999 ( 0.000 -0.729 0.121) 0.739 15.003 ( 0.000 -1.153 -0.283) 1.188 15.013 ( 0.000 0.471 0.403) 0.619 15.016 ( 0.000 0.301 -0.363) 0.471 15.186 ( 0.000 0.229 0.058) 0.237 15.187 ( 0.000 0.181 0.124) 0.220 15.212 ( 0.000 -0.788 0.538) 0.954 15.224 ( 0.000 -1.134 0.040) 1.135 22.421 ( 0.000 0.103 0.195) 0.220 22.436 ( 0.000 -0.210 -0.073) 0.222 22.442 ( 0.000 -0.336 0.118) 0.356 22.448 ( 0.000 -0.603 -0.214) 0.640 30.443 ( 0.000 3.938 -2.259) 4.540 30.571 ( 0.000 2.726 -8.655) 9.074 30.687 ( 0.000 2.629 -8.097) 8.513 30.891 ( 0.000 2.931 -6.837) 7.438 31.250 ( 0.000 -0.506 -3.999) 4.031 31.279 ( 0.000 0.625 2.597) 2.671 31.929 ( 0.000 2.889 5.793) 6.474 32.133 ( 0.000 -0.313 0.957) 1.007 32.730 ( 0.000 1.138 10.734) 10.795 33.064 ( 0.000 1.786 8.073) 8.268 33.086 ( 0.000 -6.832 5.011) 8.473 33.577 ( 0.000 -12.619 -8.099) 14.994 ======================= Grid point 148 (54/80) ======================= q-point: ( 0.17 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 5.467 -0.716 0.496) 5.536 1.150 ( 5.963 -1.747 -0.729) 6.257 1.425 ( 3.783 9.762 6.492) 12.319 1.433 ( 4.038 4.021 6.658) 8.763 1.597 ( -1.304 6.328 5.000) 8.170 1.673 ( -0.936 5.658 4.510) 7.296 1.752 ( 0.519 5.656 4.573) 7.292 1.778 ( -5.379 -3.097 2.819) 6.817 2.065 ( -3.632 6.720 -1.202) 7.733 2.118 ( 1.798 -5.645 1.315) 6.069 2.190 ( 0.119 4.000 -4.364) 5.921 2.296 ( 1.583 -2.847 2.335) 4.008 2.389 ( -2.230 7.080 0.617) 7.448 2.416 ( -2.432 4.773 2.294) 5.828 2.562 ( -3.765 1.173 -0.481) 3.973 2.612 ( -3.510 2.865 -0.861) 4.613 2.634 ( -0.235 0.501 3.210) 3.258 2.676 ( 1.903 1.384 -0.082) 2.354 2.777 ( -0.911 -2.466 2.814) 3.851 2.868 ( 3.098 7.675 0.359) 8.284 2.932 ( 3.783 -0.882 -1.377) 4.121 2.982 ( 2.987 5.658 1.809) 6.649 3.052 ( 2.601 -4.500 3.487) 6.258 3.173 ( -0.403 -2.162 -0.764) 2.329 3.355 ( 4.814 -0.845 -2.518) 5.498 3.468 ( -1.594 -2.591 -3.276) 4.471 3.516 ( -1.213 0.776 -4.944) 5.149 3.702 ( -1.898 0.472 -6.209) 6.509 3.966 ( -0.991 4.292 2.558) 5.094 3.994 ( 0.750 1.737 1.839) 2.639 4.092 ( -0.443 -2.402 -1.284) 2.759 4.127 ( -1.197 2.792 4.273) 5.243 4.164 ( 1.947 -3.209 0.533) 3.791 4.242 ( 0.998 1.649 1.975) 2.760 4.382 ( -0.679 -4.234 -1.774) 4.641 4.610 ( -5.547 -10.936 -1.529) 12.357 10.042 ( 0.166 0.084 0.063) 0.196 10.053 ( 0.392 0.158 -0.478) 0.638 10.133 ( -0.211 -1.034 1.022) 1.469 10.178 ( 0.098 -0.881 0.164) 0.902 10.224 ( 0.533 -0.190 -1.151) 1.283 10.246 ( 1.426 0.157 -1.302) 1.938 10.378 ( -0.714 1.930 0.162) 2.064 10.432 ( -1.062 0.516 -1.227) 1.703 14.769 ( -0.694 0.410 0.346) 0.877 14.785 ( -0.248 0.235 -0.143) 0.370 14.873 ( -1.963 0.374 0.454) 2.049 14.880 ( -1.432 0.386 0.156) 1.491 14.996 ( -0.386 -0.709 -0.393) 0.898 15.000 ( 0.028 -0.557 -0.119) 0.571 15.012 ( -0.045 0.182 0.448) 0.486 15.016 ( -0.026 0.157 0.157) 0.224 15.187 ( 0.528 0.306 0.241) 0.656 15.200 ( 0.696 -0.094 -0.112) 0.711 15.216 ( 0.482 -0.867 0.633) 1.177 15.232 ( 0.683 -1.324 0.225) 1.506 22.422 ( 0.038 0.088 0.167) 0.193 22.434 ( -0.190 -0.167 -0.046) 0.257 22.443 ( 0.020 -0.379 0.062) 0.385 22.448 ( -0.075 -0.600 -0.205) 0.638 30.452 ( 0.879 4.007 -2.661) 4.890 30.569 ( -0.404 3.755 -8.922) 9.688 30.678 ( -0.487 0.990 -6.884) 6.972 30.868 ( -2.452 1.426 -8.744) 9.193 31.267 ( 4.805 2.776 3.464) 6.541 31.412 ( 10.710 -0.243 -1.344) 10.797 31.956 ( 1.340 4.156 6.932) 8.193 32.171 ( 4.095 2.752 3.509) 6.054 32.622 ( -10.750 1.277 9.387) 14.329 32.899 ( -9.686 1.350 3.022) 10.236 33.198 ( 5.143 -9.702 5.248) 12.170 33.566 ( -1.364 -13.856 -7.683) 15.902 ======================= Grid point 149 (55/80) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 7.539 2.232 1.694) 8.044 1.286 ( 7.656 -0.987 7.617) 10.845 1.438 ( -3.806 10.463 7.010) 13.157 1.527 ( -0.436 3.444 1.906) 3.961 1.570 ( 2.154 -0.341 8.569) 8.842 1.616 ( -1.336 5.137 6.884) 8.693 1.712 ( 0.120 -1.913 2.212) 2.927 1.846 ( 6.785 4.781 1.447) 8.425 1.950 ( -6.529 3.734 0.858) 7.570 2.119 ( -4.107 -3.140 0.435) 5.188 2.219 ( 2.150 6.826 -2.999) 7.760 2.290 ( 1.628 3.493 -0.722) 3.920 2.373 ( -1.090 6.846 -0.162) 6.934 2.408 ( 0.988 6.232 0.371) 6.321 2.481 ( -4.844 -4.960 3.535) 7.782 2.516 ( -4.411 4.445 -1.780) 6.511 2.616 ( -0.778 1.259 3.628) 3.918 2.710 ( -2.278 -1.543 3.428) 4.396 2.748 ( 1.524 0.257 -1.249) 1.988 2.874 ( -1.793 -0.431 -1.204) 2.202 3.044 ( 5.189 5.345 1.893) 7.686 3.075 ( 5.502 2.616 0.812) 6.147 3.108 ( 4.641 -1.453 -2.456) 5.448 3.202 ( 1.101 -1.458 -0.322) 1.855 3.425 ( 2.792 0.640 -1.745) 3.354 3.444 ( -0.438 -2.504 -2.440) 3.524 3.485 ( -1.672 -0.574 -5.368) 5.652 3.634 ( -5.319 0.656 -6.370) 8.324 3.968 ( 1.654 5.603 3.535) 6.828 4.017 ( 1.560 2.079 1.911) 3.226 4.083 ( -0.903 1.682 3.571) 4.049 4.102 ( -1.292 1.240 1.732) 2.491 4.203 ( 1.842 -1.078 0.530) 2.199 4.254 ( -0.003 -0.963 0.933) 1.341 4.368 ( -0.390 -8.581 -2.514) 8.950 4.484 ( -6.602 -11.199 -2.173) 13.180 10.047 ( 0.432 0.332 0.001) 0.544 10.059 ( 0.130 0.468 -0.464) 0.672 10.132 ( 0.233 -1.604 0.773) 1.795 10.166 ( -1.094 -2.024 -0.073) 2.302 10.251 ( 1.935 1.434 -1.072) 2.636 10.278 ( 1.529 1.374 -1.606) 2.608 10.361 ( -0.730 0.878 0.147) 1.151 10.403 ( -1.854 0.184 -1.030) 2.129 14.758 ( -0.327 0.509 0.651) 0.889 14.776 ( -0.703 0.533 0.284) 0.927 14.834 ( -1.532 -0.072 0.284) 1.560 14.849 ( -1.613 -0.090 -0.137) 1.622 14.992 ( -0.024 -0.254 -0.492) 0.554 14.999 ( -0.184 -0.021 -0.612) 0.639 15.012 ( 0.089 -0.259 0.752) 0.800 15.016 ( -0.040 -0.050 0.659) 0.662 15.201 ( 0.710 0.112 0.160) 0.736 15.210 ( 0.303 -0.142 -0.112) 0.353 15.230 ( 0.796 -1.198 0.864) 1.678 15.243 ( 0.319 -1.588 0.549) 1.710 22.423 ( 0.103 0.046 0.102) 0.153 22.430 ( -0.232 -0.092 -0.014) 0.250 22.443 ( 0.029 -0.458 -0.032) 0.460 22.446 ( -0.105 -0.582 -0.177) 0.617 30.475 ( 1.505 4.251 -3.846) 5.927 30.547 ( -1.811 4.956 -7.836) 9.447 30.688 ( 1.693 -1.155 -6.747) 7.051 30.806 ( -3.671 -0.491 -9.408) 10.111 31.430 ( 11.410 6.503 8.034) 15.395 31.669 ( 15.747 0.119 0.201) 15.749 31.898 ( -8.228 8.291 11.485) 16.381 32.310 ( 10.037 4.710 4.889) 12.117 32.348 ( -16.890 1.965 6.050) 18.048 32.717 ( -9.382 4.168 0.063) 10.266 33.295 ( 5.485 -17.216 -0.332) 18.071 33.514 ( -4.172 -16.784 -6.994) 18.655 ======================= Grid point 150 (56/80) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -8.202 6.227 4.268) 11.147 1.305 ( 8.202 6.227 4.268) 11.147 1.427 ( -6.728 -0.231 10.137) 12.169 1.427 ( 6.728 -0.231 10.137) 12.169 1.619 ( -1.586 1.639 5.508) 5.961 1.619 ( 1.586 1.639 5.508) 5.961 1.796 ( -7.268 3.687 -0.152) 8.151 1.796 ( 7.268 3.687 -0.152) 8.151 2.001 ( -7.098 1.060 1.503) 7.333 2.001 ( 7.098 1.060 1.503) 7.333 2.281 ( -4.137 6.021 -2.039) 7.584 2.281 ( 4.137 6.021 -2.039) 7.584 2.387 ( -3.506 5.359 0.986) 6.479 2.387 ( 3.506 5.359 0.986) 6.479 2.450 ( -2.473 0.594 -0.331) 2.565 2.450 ( 2.473 0.594 -0.331) 2.565 2.637 ( -3.098 -0.799 4.220) 5.296 2.637 ( 3.098 -0.799 4.220) 5.296 2.815 ( -3.817 -0.540 -2.411) 4.547 2.815 ( 3.817 -0.540 -2.411) 4.547 3.122 ( -2.152 1.038 1.781) 2.980 3.122 ( 2.152 1.038 1.781) 2.980 3.183 ( -3.011 2.365 -1.565) 4.137 3.183 ( 3.011 2.365 -1.565) 4.137 3.451 ( -1.623 -1.267 -3.113) 3.732 3.451 ( 1.623 -1.267 -3.113) 3.732 3.514 ( -6.197 0.394 -5.132) 8.056 3.514 ( 6.197 0.394 -5.132) 8.056 4.019 ( -2.509 3.328 3.001) 5.136 4.019 ( 2.509 3.328 3.001) 5.136 4.077 ( -1.320 2.671 3.270) 4.424 4.077 ( 1.320 2.671 3.270) 4.424 4.235 ( -1.626 -0.367 1.053) 1.971 4.235 ( 1.626 -0.367 1.053) 1.971 4.389 ( -2.966 -11.917 -3.438) 12.753 4.389 ( 2.966 -11.917 -3.438) 12.753 10.056 ( -0.406 0.555 -0.191) 0.714 10.056 ( 0.406 0.555 -0.191) 0.714 10.144 ( -1.035 -2.028 0.244) 2.290 10.144 ( 1.035 -2.028 0.244) 2.290 10.284 ( -1.107 2.352 -1.409) 2.957 10.284 ( 1.107 2.352 -1.409) 2.957 10.367 ( -1.519 -0.274 -0.438) 1.605 10.367 ( 1.519 -0.274 -0.438) 1.605 14.761 ( -0.647 0.705 0.792) 1.242 14.761 ( 0.647 0.705 0.792) 1.242 14.826 ( -0.580 -0.423 -0.183) 0.741 14.826 ( 0.580 -0.423 -0.183) 0.741 14.994 ( -0.221 0.017 -0.633) 0.671 14.994 ( 0.221 0.017 -0.633) 0.671 15.014 ( -0.091 -0.230 0.810) 0.847 15.014 ( 0.091 -0.230 0.810) 0.847 15.210 ( -0.235 -0.050 0.029) 0.242 15.210 ( 0.235 -0.050 0.029) 0.242 15.242 ( -0.397 -1.549 0.826) 1.800 15.242 ( 0.397 -1.549 0.826) 1.800 22.426 ( -0.184 -0.016 0.034) 0.188 22.426 ( 0.184 -0.016 0.034) 0.188 22.444 ( -0.075 -0.533 -0.119) 0.551 22.444 ( 0.075 -0.533 -0.119) 0.551 30.509 ( -1.978 4.672 -5.658) 7.599 30.509 ( 1.978 4.672 -5.658) 7.599 30.738 ( -3.260 -1.326 -8.259) 8.978 30.738 ( 3.260 -1.326 -8.259) 8.978 31.676 ( -13.362 9.047 11.416) 19.766 31.676 ( 13.362 9.047 11.416) 19.766 32.002 ( -18.311 0.505 3.414) 18.634 32.002 ( 18.311 0.505 3.414) 18.634 32.522 ( -11.073 6.162 2.156) 12.854 32.522 ( 11.073 6.162 2.156) 12.854 33.411 ( -6.186 -19.234 -5.224) 20.869 33.411 ( 6.186 -19.234 -5.224) 20.869 ======================= Grid point 154 (57/80) ======================= q-point: ( 0.00 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 1.229 -1.454) 1.903 1.016 ( 0.000 -3.850 -2.866) 4.800 1.422 ( 0.000 4.226 -1.297) 4.421 1.520 ( 0.000 -2.134 -0.826) 2.288 1.696 ( 0.000 5.762 2.796) 6.404 1.814 ( 0.000 0.038 6.998) 6.998 1.869 ( 0.000 2.146 7.964) 8.248 1.909 ( 0.000 1.530 5.058) 5.284 1.965 ( 0.000 5.967 7.524) 9.603 2.161 ( 0.000 -4.378 3.066) 5.345 2.204 ( 0.000 2.913 -0.300) 2.929 2.265 ( 0.000 -1.590 1.017) 1.887 2.430 ( 0.000 0.032 -0.965) 0.966 2.480 ( 0.000 -2.126 -0.089) 2.128 2.584 ( 0.000 -1.506 -1.420) 2.070 2.592 ( 0.000 -1.490 0.407) 1.545 2.650 ( 0.000 3.104 0.078) 3.105 2.741 ( 0.000 -4.687 -1.529) 4.930 2.768 ( 0.000 4.924 1.101) 5.046 2.842 ( 0.000 -2.953 1.802) 3.459 2.990 ( 0.000 4.911 9.668) 10.843 3.068 ( 0.000 6.972 -5.684) 8.995 3.139 ( 0.000 -3.025 6.102) 6.811 3.144 ( 0.000 9.231 4.494) 10.267 3.243 ( 0.000 -1.836 -11.191) 11.340 3.367 ( 0.000 -8.174 -0.404) 8.183 3.606 ( 0.000 5.359 -8.094) 9.708 3.698 ( 0.000 -2.848 -7.520) 8.042 3.978 ( 0.000 -0.120 -1.339) 1.344 4.007 ( 0.000 -3.047 -2.934) 4.230 4.049 ( 0.000 2.174 3.340) 3.985 4.089 ( 0.000 -1.816 2.303) 2.933 4.231 ( 0.000 5.053 3.079) 5.917 4.287 ( 0.000 1.252 0.553) 1.369 4.366 ( 0.000 0.098 1.426) 1.429 4.448 ( 0.000 -9.165 2.694) 9.553 10.043 ( 0.000 0.293 0.235) 0.376 10.049 ( 0.000 -0.151 0.014) 0.151 10.130 ( 0.000 0.467 0.228) 0.520 10.153 ( 0.000 -1.529 -0.171) 1.538 10.216 ( 0.000 0.379 -0.513) 0.638 10.226 ( 0.000 -0.372 -0.455) 0.588 10.425 ( 0.000 1.587 -0.709) 1.738 10.445 ( 0.000 -0.397 -1.166) 1.232 14.787 ( 0.000 0.422 0.067) 0.427 14.791 ( 0.000 0.070 -0.082) 0.108 14.901 ( 0.000 0.364 0.630) 0.727 14.905 ( 0.000 0.089 0.692) 0.697 14.982 ( 0.000 -0.539 -0.216) 0.580 14.984 ( 0.000 -0.589 -0.151) 0.608 15.021 ( 0.000 0.212 -0.137) 0.252 15.021 ( 0.000 0.165 -0.342) 0.380 15.191 ( 0.000 0.247 0.178) 0.304 15.192 ( 0.000 0.411 0.123) 0.429 15.199 ( 0.000 -0.497 0.324) 0.594 15.204 ( 0.000 -0.761 0.120) 0.770 22.426 ( 0.000 0.312 0.082) 0.322 22.432 ( 0.000 -0.244 0.025) 0.246 22.437 ( 0.000 -0.140 0.045) 0.147 22.438 ( 0.000 -0.306 -0.111) 0.325 30.513 ( 0.000 3.055 -4.024) 5.052 30.567 ( 0.000 -2.081 -5.634) 6.006 30.781 ( 0.000 5.718 -13.827) 14.963 30.884 ( 0.000 -3.547 -13.912) 14.357 31.254 ( 0.000 1.091 2.189) 2.446 31.278 ( 0.000 -0.787 3.754) 3.835 32.003 ( 0.000 4.230 6.859) 8.058 32.089 ( 0.000 -3.694 5.439) 6.575 32.808 ( 0.000 5.921 7.506) 9.560 32.945 ( 0.000 -7.042 5.904) 9.189 33.155 ( 0.000 6.989 3.002) 7.606 33.337 ( 0.000 -10.660 -2.973) 11.067 ======================= Grid point 155 (58/80) ======================= q-point: ( 0.17 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 6.878 1.643 -0.096) 7.073 1.087 ( 6.799 -3.501 -0.391) 7.657 1.469 ( 4.100 2.929 0.536) 5.067 1.541 ( 1.628 -2.186 0.401) 2.755 1.685 ( -0.471 4.729 3.682) 6.012 1.740 ( -4.525 0.421 8.194) 9.370 1.809 ( -5.375 5.185 6.280) 9.758 1.953 ( -0.551 -8.459 2.629) 8.875 1.961 ( 1.511 13.585 8.303) 15.993 2.175 ( -2.803 2.431 0.003) 3.710 2.193 ( 2.674 -4.449 3.494) 6.258 2.268 ( -0.219 -3.462 1.147) 3.654 2.416 ( -1.211 2.157 -0.646) 2.556 2.472 ( 0.651 0.380 0.099) 0.760 2.593 ( -0.211 1.494 0.526) 1.598 2.604 ( 1.353 -0.694 -0.920) 1.777 2.673 ( -0.098 -0.158 1.114) 1.130 2.711 ( -1.850 -2.378 2.352) 3.823 2.770 ( 1.026 6.094 -0.926) 6.249 2.876 ( 4.088 -4.743 -2.008) 6.575 2.982 ( -1.122 3.032 0.139) 3.237 3.022 ( -4.047 -0.013 3.346) 5.251 3.138 ( 2.599 7.772 -1.812) 8.393 3.176 ( 1.647 2.643 1.593) 3.499 3.317 ( 5.259 -2.475 -3.843) 6.968 3.363 ( -0.074 -6.329 -1.096) 6.424 3.586 ( -2.114 5.047 -7.765) 9.499 3.678 ( -2.259 -3.089 -7.588) 8.498 3.995 ( 1.868 0.412 -0.797) 2.072 4.023 ( 1.564 -1.947 -2.272) 3.377 4.060 ( 1.107 2.010 3.295) 4.016 4.104 ( 1.522 -2.244 2.106) 3.433 4.205 ( -2.497 4.444 3.855) 6.391 4.269 ( -1.819 -0.255 0.752) 1.985 4.342 ( -2.385 0.141 1.430) 2.784 4.413 ( -3.505 -7.499 2.281) 8.586 10.047 ( 0.412 0.426 0.225) 0.633 10.055 ( 0.574 -0.166 -0.023) 0.598 10.124 ( -0.663 0.329 0.282) 0.792 10.146 ( -0.747 -1.658 -0.187) 1.828 10.233 ( 1.699 0.688 -0.536) 1.910 10.244 ( 1.814 -0.386 -0.643) 1.963 10.414 ( -1.128 1.479 -0.732) 1.999 10.434 ( -1.212 -0.419 -1.163) 1.731 14.781 ( -0.484 0.613 0.218) 0.811 14.788 ( -0.229 -0.043 -0.017) 0.234 14.880 ( -2.050 0.290 0.655) 2.171 14.884 ( -1.931 -0.073 0.597) 2.022 14.983 ( 0.168 -0.283 -0.258) 0.418 14.987 ( 0.320 -0.567 -0.143) 0.667 15.017 ( -0.339 0.213 -0.169) 0.434 15.019 ( -0.252 0.043 -0.081) 0.268 15.196 ( 0.477 0.498 0.206) 0.720 15.199 ( 0.504 0.078 0.080) 0.516 15.203 ( 0.417 -0.430 0.319) 0.679 15.210 ( 0.492 -0.854 0.174) 1.001 22.426 ( 0.009 0.298 0.060) 0.304 22.432 ( -0.067 -0.156 0.015) 0.170 22.436 ( -0.087 -0.214 -0.005) 0.231 22.437 ( -0.077 -0.310 -0.082) 0.330 30.523 ( 1.075 3.149 -4.442) 5.550 30.579 ( 1.198 -2.013 -6.058) 6.495 30.744 ( -3.291 4.935 -11.899) 13.295 30.840 ( -3.949 -3.774 -12.673) 13.800 31.332 ( 8.351 3.276 4.079) 9.854 31.388 ( 10.144 -2.069 1.885) 10.523 32.057 ( 4.292 5.426 8.045) 10.611 32.157 ( 5.988 -3.652 7.454) 10.235 32.715 ( -8.672 7.146 5.286) 12.418 32.866 ( -6.329 -6.166 1.848) 9.027 33.130 ( -3.118 4.392 3.821) 6.604 33.305 ( -3.511 -11.381 -2.947) 12.269 ======================= Grid point 156 (59/80) ======================= q-point: ( 0.33 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 9.784 2.310 2.598) 10.383 1.246 ( 8.975 -2.333 4.699) 10.396 1.508 ( -2.517 0.275 6.570) 7.041 1.529 ( -3.686 -1.690 6.139) 7.357 1.699 ( -0.595 3.993 5.117) 6.517 1.713 ( -0.267 8.440 2.304) 8.753 1.725 ( 3.393 1.353 5.006) 6.197 1.898 ( -3.337 -6.200 2.360) 7.426 1.998 ( 1.177 8.007 6.875) 10.618 2.102 ( -4.389 3.604 0.989) 5.764 2.191 ( -1.830 -6.196 1.866) 6.725 2.253 ( -2.851 -10.703 5.537) 12.384 2.449 ( 5.728 8.694 -3.072) 10.855 2.501 ( 1.704 3.392 0.533) 3.833 2.571 ( -1.207 4.670 1.908) 5.187 2.633 ( 0.808 4.745 -3.242) 5.803 2.654 ( -0.411 -2.772 0.589) 2.863 2.678 ( -1.482 0.730 6.166) 6.384 2.796 ( -1.305 4.218 -4.870) 6.573 2.855 ( -4.210 -1.548 -5.847) 7.369 3.009 ( 3.126 -1.341 0.075) 3.402 3.057 ( 7.697 -5.150 -1.536) 9.388 3.173 ( -0.571 2.980 1.088) 3.223 3.193 ( 0.372 0.630 -1.783) 1.927 3.384 ( 2.505 -1.327 -2.601) 3.847 3.409 ( 4.321 -2.104 -3.091) 5.714 3.527 ( -3.742 3.751 -6.884) 8.687 3.606 ( -5.143 -3.261 -7.146) 9.389 4.048 ( 3.167 1.235 1.017) 3.548 4.057 ( 1.929 1.992 1.917) 3.371 4.096 ( 2.513 0.846 1.225) 2.921 4.143 ( 0.815 -1.721 3.264) 3.779 4.151 ( -0.895 1.905 2.524) 3.286 4.223 ( -2.531 -3.104 2.280) 4.608 4.282 ( -3.634 -0.101 0.905) 3.746 4.326 ( -5.233 -4.518 0.786) 6.958 10.059 ( 0.785 0.746 0.184) 1.099 10.069 ( 0.824 0.128 -0.133) 0.844 10.108 ( -0.830 -0.301 0.365) 0.955 10.126 ( -1.194 -1.714 -0.105) 2.092 10.277 ( 2.715 1.036 -0.750) 3.001 10.290 ( 2.739 -0.132 -0.933) 2.897 10.383 ( -2.067 1.093 -0.753) 2.457 10.400 ( -2.236 -0.523 -1.119) 2.554 14.775 ( -0.010 0.959 0.509) 1.086 14.786 ( 0.062 0.089 0.185) 0.214 14.833 ( -2.390 0.110 0.701) 2.493 14.842 ( -2.203 -0.575 0.396) 2.311 14.989 ( 0.412 0.069 -0.294) 0.511 14.995 ( 0.424 -0.389 -0.147) 0.594 15.009 ( -0.438 0.081 -0.047) 0.448 15.013 ( -0.350 -0.200 0.135) 0.425 15.206 ( 0.482 0.382 0.171) 0.638 15.208 ( 0.380 0.039 0.084) 0.391 15.213 ( 0.516 -0.485 0.361) 0.795 15.218 ( 0.303 -0.850 0.249) 0.936 22.426 ( 0.051 0.264 0.013) 0.269 22.430 ( -0.109 0.065 -0.009) 0.127 22.435 ( -0.069 -0.367 -0.057) 0.378 22.436 ( -0.096 -0.351 -0.066) 0.370 30.553 ( 2.007 3.533 -5.643) 6.954 30.610 ( 1.828 -0.883 -7.436) 7.708 30.677 ( -3.076 2.587 -9.026) 9.881 30.757 ( -4.337 -3.852 -10.598) 12.081 31.554 ( 14.138 5.383 6.281) 16.380 31.640 ( 15.538 -2.904 3.405) 16.170 32.066 ( -5.914 7.910 11.498) 15.157 32.212 ( -5.226 -6.403 11.864) 14.459 32.588 ( 0.680 13.105 -0.785) 13.147 32.794 ( -0.197 -1.958 -4.784) 5.173 33.034 ( -5.731 -3.321 3.213) 7.361 33.197 ( -7.601 -13.759 -3.352) 16.072 ======================= Grid point 157 (60/80) ======================= q-point: (-0.50 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( -7.302 1.912 5.773) 9.503 1.383 ( 7.302 1.912 5.773) 9.503 1.412 ( -5.821 -1.165 7.734) 9.749 1.412 ( 5.821 -1.165 7.734) 9.749 1.706 ( -0.830 6.635 5.635) 8.744 1.706 ( 0.830 6.635 5.635) 8.744 1.828 ( -4.609 -3.256 1.490) 5.836 1.828 ( 4.609 -3.256 1.490) 5.836 2.027 ( -2.747 5.066 3.909) 6.964 2.027 ( 2.747 5.066 3.909) 6.964 2.190 ( -2.225 -9.243 3.914) 10.281 2.190 ( 2.225 -9.243 3.914) 10.281 2.528 ( -0.721 7.042 1.177) 7.176 2.528 ( 0.721 7.042 1.177) 7.176 2.605 ( -6.038 3.425 -1.446) 7.091 2.605 ( 6.038 3.425 -1.446) 7.091 2.644 ( -0.926 5.399 -0.391) 5.491 2.644 ( 0.926 5.399 -0.391) 5.491 2.789 ( -2.555 -3.497 -4.475) 6.228 2.789 ( 2.555 -3.497 -4.475) 6.228 3.105 ( -5.305 0.352 -0.267) 5.323 3.105 ( 5.305 0.352 -0.267) 5.323 3.175 ( -3.460 -3.834 -1.953) 5.521 3.175 ( 3.460 -3.834 -1.953) 5.521 3.450 ( -3.930 1.716 -5.180) 6.724 3.450 ( 3.930 1.716 -5.180) 6.724 3.498 ( -5.245 -2.079 -5.037) 7.564 3.498 ( 5.245 -2.079 -5.037) 7.564 4.087 ( -1.461 3.238 3.835) 5.228 4.087 ( 1.461 3.238 3.835) 5.228 4.118 ( -1.128 0.964 3.488) 3.791 4.118 ( 1.128 0.964 3.488) 3.791 4.210 ( -1.239 -1.757 0.966) 2.357 4.210 ( 1.239 -1.757 0.966) 2.357 4.228 ( -3.177 -3.803 -0.478) 4.978 4.228 ( 3.177 -3.803 -0.478) 4.978 10.074 ( -0.573 1.208 -0.001) 1.337 10.074 ( 0.573 1.208 -0.001) 1.337 10.105 ( -0.791 -1.778 0.160) 1.953 10.105 ( 0.791 -1.778 0.160) 1.953 10.326 ( -1.454 1.763 -1.118) 2.544 10.326 ( 1.454 1.763 -1.118) 2.544 10.354 ( -1.581 -1.013 -0.777) 2.032 10.354 ( 1.581 -1.013 -0.777) 2.032 14.783 ( -0.722 1.380 0.663) 1.693 14.783 ( 0.722 1.380 0.663) 1.693 14.810 ( -0.672 -1.132 0.323) 1.355 14.810 ( 0.672 -1.132 0.323) 1.355 14.997 ( -0.372 0.305 -0.373) 0.609 14.997 ( 0.372 0.305 -0.373) 0.609 15.006 ( -0.306 -0.502 0.257) 0.642 15.006 ( 0.306 -0.502 0.257) 0.642 15.211 ( -0.060 0.185 0.130) 0.234 15.211 ( 0.060 0.185 0.130) 0.234 15.220 ( -0.168 -0.690 0.326) 0.781 15.220 ( 0.168 -0.690 0.326) 0.781 22.428 ( -0.104 0.210 -0.018) 0.236 22.428 ( 0.104 0.210 -0.018) 0.236 22.434 ( -0.029 -0.407 -0.068) 0.413 22.434 ( 0.029 -0.407 -0.068) 0.413 30.598 ( -2.590 4.286 -7.479) 9.000 30.598 ( 2.590 4.286 -7.479) 9.000 30.682 ( -3.200 -3.743 -8.535) 9.853 30.682 ( 3.200 -3.743 -8.535) 9.853 31.844 ( -14.785 7.201 9.852) 19.171 31.844 ( 14.785 7.201 9.852) 19.171 31.962 ( -16.732 -4.179 7.168) 18.676 31.962 ( 16.732 -4.179 7.168) 18.676 32.727 ( -8.838 13.294 -0.712) 15.979 32.727 ( 8.838 13.294 -0.712) 15.979 33.039 ( -7.146 -17.093 -2.915) 18.755 33.039 ( 7.146 -17.093 -2.915) 18.755 ======================= Grid point 189 (61/80) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 0.000 10.241) 10.241 0.898 ( 0.000 0.000 -9.185) 9.185 1.120 ( 0.000 0.000 10.779) 10.779 1.267 ( 0.000 0.000 -4.005) 4.005 1.370 ( 0.000 0.000 5.100) 5.100 1.471 ( 0.000 0.000 -4.973) 4.973 1.646 ( 0.000 0.000 4.710) 4.710 1.706 ( 0.000 0.000 -1.549) 1.549 1.795 ( 0.000 0.000 8.549) 8.549 1.919 ( 0.000 0.000 4.662) 4.662 2.025 ( 0.000 0.000 -4.603) 4.603 2.072 ( 0.000 0.000 -4.178) 4.178 2.527 ( 0.000 0.000 -0.382) 0.382 2.544 ( 0.000 0.000 -1.748) 1.748 2.554 ( 0.000 0.000 8.449) 8.449 2.623 ( 0.000 0.000 -0.830) 0.830 2.682 ( 0.000 0.000 13.928) 13.928 2.707 ( 0.000 0.000 5.477) 5.477 2.753 ( 0.000 0.000 0.683) 0.683 2.860 ( 0.000 0.000 -3.167) 3.167 2.861 ( 0.000 0.000 -3.119) 3.119 2.887 ( 0.000 0.000 10.403) 10.403 3.086 ( 0.000 0.000 -19.263) 19.263 3.094 ( 0.000 0.000 -8.914) 8.914 3.499 ( 0.000 0.000 2.164) 2.164 3.527 ( 0.000 0.000 -0.518) 0.518 3.558 ( 0.000 0.000 0.789) 0.789 3.584 ( 0.000 0.000 -1.423) 1.423 3.778 ( 0.000 0.000 3.105) 3.105 3.818 ( 0.000 0.000 -0.184) 0.184 4.089 ( 0.000 0.000 7.909) 7.909 4.196 ( 0.000 0.000 -3.495) 3.495 4.256 ( 0.000 0.000 7.753) 7.753 4.350 ( 0.000 0.000 -0.077) 0.077 4.565 ( 0.000 0.000 0.268) 0.268 4.765 ( 0.000 0.000 -15.784) 15.784 10.052 ( 0.000 0.000 0.051) 0.051 10.060 ( 0.000 0.000 -0.657) 0.657 10.135 ( 0.000 0.000 0.007) 0.007 10.140 ( 0.000 0.000 -0.460) 0.460 10.243 ( 0.000 0.000 2.504) 2.504 10.294 ( 0.000 0.000 -2.412) 2.412 10.353 ( 0.000 0.000 1.467) 1.467 10.379 ( 0.000 0.000 -1.060) 1.060 14.795 ( 0.000 0.000 0.936) 0.936 14.806 ( 0.000 0.000 -0.057) 0.057 14.861 ( 0.000 0.000 0.044) 0.044 14.867 ( 0.000 0.000 -0.592) 0.592 14.984 ( 0.000 0.000 -0.332) 0.332 14.986 ( 0.000 0.000 -0.526) 0.526 15.013 ( 0.000 0.000 0.908) 0.908 15.026 ( 0.000 0.000 -0.306) 0.306 15.180 ( 0.000 0.000 0.097) 0.097 15.182 ( 0.000 0.000 0.004) 0.004 15.262 ( 0.000 0.000 0.475) 0.475 15.270 ( 0.000 0.000 -0.375) 0.375 22.436 ( 0.000 0.000 0.567) 0.567 22.447 ( 0.000 0.000 -0.433) 0.433 22.464 ( 0.000 0.000 0.169) 0.169 22.468 ( 0.000 0.000 -0.233) 0.233 30.270 ( 0.000 0.000 3.737) 3.737 30.293 ( 0.000 0.000 2.189) 2.189 30.518 ( 0.000 0.000 -1.639) 1.639 30.553 ( 0.000 0.000 -4.352) 4.352 31.238 ( 0.000 0.000 0.643) 0.643 31.239 ( 0.000 0.000 0.511) 0.511 31.880 ( 0.000 0.000 1.379) 1.379 31.931 ( 0.000 0.000 -3.713) 3.713 33.160 ( 0.000 0.000 11.764) 11.764 33.365 ( 0.000 0.000 -8.474) 8.474 33.445 ( 0.000 0.000 15.291) 15.291 33.778 ( 0.000 0.000 -17.026) 17.026 ======================= Grid point 190 (62/80) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.829 0.000 8.941) 10.674 0.937 ( 3.823 0.000 -8.303) 9.141 1.209 ( 8.636 0.000 9.754) 13.028 1.327 ( -4.228 0.000 3.959) 5.792 1.337 ( 6.856 0.000 -2.959) 7.467 1.397 ( -5.623 0.000 -2.774) 6.270 1.733 ( 7.001 0.000 2.925) 7.587 1.762 ( -2.293 0.000 8.028) 8.349 1.775 ( 6.563 0.000 -1.029) 6.644 1.897 ( -3.500 0.000 -1.296) 3.732 2.029 ( 2.108 0.000 1.667) 2.688 2.125 ( 3.328 0.000 -7.021) 7.770 2.438 ( -10.099 0.000 6.660) 12.097 2.496 ( -3.838 0.000 2.120) 4.385 2.547 ( -2.662 0.000 -2.789) 3.855 2.562 ( -4.987 0.000 -3.538) 6.115 2.626 ( -2.780 0.000 3.398) 4.390 2.695 ( 1.510 0.000 17.563) 17.628 2.711 ( -3.118 0.000 -4.470) 5.450 2.851 ( 1.292 0.000 3.772) 3.987 2.938 ( 2.503 0.000 -4.271) 4.950 2.943 ( 4.515 0.000 9.628) 10.634 3.106 ( 1.756 0.000 -16.561) 16.654 3.140 ( 2.697 0.000 -7.487) 7.958 3.468 ( -1.832 0.000 2.309) 2.947 3.506 ( -1.542 0.000 -1.504) 2.153 3.583 ( 2.042 0.000 1.665) 2.635 3.615 ( 1.951 0.000 -1.397) 2.400 3.720 ( -3.727 0.000 6.106) 7.154 3.818 ( -0.635 0.000 -2.983) 3.050 4.025 ( -5.401 0.000 4.122) 6.794 4.077 ( -6.416 0.000 -1.492) 6.587 4.313 ( 3.718 0.000 12.099) 12.658 4.464 ( 4.286 0.000 7.106) 8.299 4.573 ( 2.564 0.000 -8.195) 8.587 4.765 ( 0.338 0.000 -17.582) 17.586 10.051 ( -0.075 0.000 0.048) 0.089 10.058 ( -0.161 0.000 -0.565) 0.588 10.138 ( 0.230 0.000 0.024) 0.232 10.142 ( 0.227 0.000 -0.453) 0.507 10.234 ( -0.718 0.000 2.208) 2.322 10.280 ( -1.256 0.000 -2.235) 2.564 10.352 ( -0.024 0.000 1.303) 1.303 10.375 ( -0.346 0.000 -0.921) 0.984 14.796 ( 0.096 0.000 0.875) 0.880 14.805 ( -0.047 0.000 0.014) 0.049 14.847 ( -1.140 0.000 0.119) 1.146 14.854 ( -1.183 0.000 -0.552) 1.306 14.984 ( -0.036 0.000 -0.349) 0.350 14.986 ( -0.066 0.000 -0.519) 0.523 15.010 ( -0.368 0.000 0.812) 0.891 15.022 ( -0.510 0.000 -0.355) 0.622 15.186 ( 0.739 0.000 0.313) 0.802 15.194 ( 0.803 0.000 -0.469) 0.930 15.286 ( 2.484 0.000 0.927) 2.651 15.301 ( 2.800 0.000 -0.536) 2.851 22.436 ( 0.017 0.000 0.508) 0.508 22.445 ( -0.130 0.000 -0.348) 0.371 22.464 ( -0.006 0.000 0.119) 0.119 22.468 ( -0.059 0.000 -0.223) 0.231 30.272 ( 0.174 0.000 3.660) 3.665 30.292 ( -0.136 0.000 2.323) 2.327 30.520 ( 0.172 0.000 -1.851) 1.859 30.550 ( -0.302 0.000 -4.197) 4.208 31.252 ( 2.933 0.000 3.562) 4.614 31.314 ( 5.922 0.000 -2.413) 6.395 31.906 ( 0.900 0.000 0.477) 1.018 31.914 ( -0.411 0.000 -0.255) 0.483 32.954 ( -16.768 0.000 9.718) 19.381 33.050 ( -16.648 0.000 0.460) 16.654 33.754 ( 15.287 0.000 0.486) 15.294 33.888 ( 8.338 0.000 -11.565) 14.257 ======================= Grid point 191 (63/80) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 8.352 0.000 6.481) 10.571 1.033 ( 5.746 0.000 -6.091) 8.374 1.220 ( -6.523 0.000 3.187) 7.259 1.285 ( -5.981 0.000 -2.889) 6.642 1.415 ( 11.649 0.000 7.738) 13.985 1.503 ( 9.543 0.000 -0.884) 9.584 1.718 ( -2.919 0.000 5.536) 6.259 1.807 ( -5.522 0.000 -0.625) 5.558 1.884 ( 8.343 0.000 3.091) 8.897 1.925 ( 8.037 0.000 -0.581) 8.058 2.063 ( 0.993 0.000 1.870) 2.117 2.163 ( -1.109 0.000 -6.018) 6.120 2.264 ( -4.997 0.000 4.881) 6.986 2.369 ( -7.999 0.000 2.487) 8.377 2.412 ( -8.704 0.000 -1.188) 8.784 2.424 ( -8.043 0.000 -8.739) 11.877 2.652 ( 3.135 0.000 0.294) 3.149 2.708 ( 1.796 0.000 -4.537) 4.879 2.789 ( 7.808 0.000 18.304) 19.900 2.855 ( -0.472 0.000 4.283) 4.308 2.939 ( -2.253 0.000 -3.835) 4.448 3.025 ( 3.613 0.000 5.234) 6.360 3.112 ( -3.232 0.000 -5.482) 6.364 3.143 ( -1.187 0.000 -5.231) 5.363 3.452 ( 0.210 0.000 2.087) 2.098 3.484 ( -0.902 0.000 -0.964) 1.320 3.619 ( 1.552 0.000 1.011) 1.852 3.641 ( 0.657 0.000 -1.073) 1.258 3.708 ( 3.014 0.000 5.333) 6.126 3.810 ( 0.359 0.000 -4.418) 4.432 3.913 ( -5.264 0.000 3.855) 6.525 3.982 ( -4.760 0.000 -2.024) 5.172 4.360 ( 1.512 0.000 12.623) 12.714 4.452 ( -3.026 0.000 8.995) 9.490 4.677 ( 5.787 0.000 -11.636) 12.996 4.777 ( 0.386 0.000 -17.312) 17.317 10.050 ( -0.027 0.000 0.016) 0.032 10.054 ( -0.213 0.000 -0.331) 0.394 10.143 ( 0.300 0.000 -0.009) 0.300 10.147 ( 0.172 0.000 -0.361) 0.400 10.223 ( -0.241 0.000 1.162) 1.187 10.252 ( -1.507 0.000 -1.558) 2.167 10.353 ( 0.117 0.000 0.823) 0.831 10.366 ( -0.500 0.000 -0.505) 0.710 14.798 ( 0.151 0.000 0.704) 0.720 14.804 ( -0.100 0.000 0.205) 0.228 14.827 ( -0.769 0.000 0.043) 0.770 14.831 ( -0.955 0.000 -0.387) 1.030 14.983 ( -0.023 0.000 -0.393) 0.394 14.984 ( -0.079 0.000 -0.494) 0.500 15.001 ( -0.469 0.000 0.454) 0.652 15.008 ( -0.820 0.000 -0.213) 0.847 15.202 ( 0.771 0.000 0.114) 0.780 15.207 ( 0.501 0.000 -0.380) 0.629 15.342 ( 2.749 0.000 1.105) 2.963 15.356 ( 2.298 0.000 -0.245) 2.311 22.437 ( 0.066 0.000 0.344) 0.350 22.442 ( -0.180 0.000 -0.141) 0.229 22.464 ( 0.011 0.000 0.011) 0.015 22.466 ( -0.080 0.000 -0.182) 0.199 30.277 ( 0.292 0.000 3.435) 3.447 30.288 ( -0.254 0.000 2.667) 2.679 30.525 ( 0.350 0.000 -2.407) 2.432 30.542 ( -0.480 0.000 -3.756) 3.786 31.342 ( 6.106 0.000 5.741) 8.380 31.439 ( 5.578 0.000 -3.488) 6.579 31.862 ( -1.919 0.000 6.188) 6.479 31.947 ( 0.160 0.000 -2.755) 2.760 32.673 ( -10.488 0.000 6.998) 12.608 32.758 ( -12.751 0.000 -1.369) 12.825 33.978 ( 7.950 0.000 -3.360) 8.631 34.023 ( 4.961 0.000 -7.383) 8.895 ======================= Grid point 192 (64/80) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -7.129 0.000 4.048) 8.198 1.059 ( 7.129 0.000 4.048) 8.198 1.170 ( -5.360 0.000 -3.970) 6.670 1.170 ( 5.360 0.000 -3.970) 6.670 1.613 ( -7.773 0.000 5.214) 9.360 1.613 ( 7.773 0.000 5.214) 9.360 1.680 ( -7.737 0.000 0.630) 7.762 1.680 ( 7.737 0.000 0.630) 7.762 2.010 ( -2.095 0.000 2.220) 3.052 2.010 ( 2.095 0.000 2.220) 3.052 2.090 ( -2.894 0.000 3.089) 4.233 2.090 ( 2.894 0.000 3.089) 4.233 2.281 ( -2.104 0.000 -0.448) 2.151 2.281 ( 2.104 0.000 -0.448) 2.151 2.292 ( -5.112 0.000 -7.511) 9.086 2.292 ( 5.112 0.000 -7.511) 9.086 2.711 ( -2.213 0.000 -0.761) 2.340 2.711 ( 2.213 0.000 -0.761) 2.340 2.877 ( -3.170 0.000 -0.826) 3.276 2.877 ( 3.170 0.000 -0.826) 3.276 2.960 ( -8.940 0.000 10.386) 13.704 2.960 ( 8.940 0.000 10.386) 13.704 3.108 ( -2.758 0.000 -2.498) 3.721 3.108 ( 2.758 0.000 -2.498) 3.721 3.466 ( -0.983 0.000 0.661) 1.184 3.466 ( 0.983 0.000 0.661) 1.184 3.641 ( -0.662 0.000 -0.186) 0.687 3.641 ( 0.662 0.000 -0.186) 0.687 3.792 ( -4.090 0.000 2.756) 4.932 3.792 ( 4.090 0.000 2.756) 4.932 3.886 ( -4.072 0.000 -2.315) 4.684 3.886 ( 4.072 0.000 -2.315) 4.684 4.395 ( -2.466 0.000 9.668) 9.978 4.395 ( 2.466 0.000 9.668) 9.978 4.759 ( -2.581 0.000 -13.814) 14.053 4.759 ( 2.581 0.000 -13.814) 14.053 10.051 ( -0.116 0.000 -0.102) 0.155 10.051 ( 0.116 0.000 -0.102) 0.155 10.148 ( -0.106 0.000 -0.166) 0.197 10.148 ( 0.106 0.000 -0.166) 0.197 10.229 ( -0.798 0.000 -0.312) 0.857 10.229 ( 0.798 0.000 -0.312) 0.857 10.358 ( -0.376 0.000 0.139) 0.401 10.358 ( 0.376 0.000 0.139) 0.401 14.801 ( -0.146 0.000 0.460) 0.483 14.801 ( 0.146 0.000 0.460) 0.483 14.821 ( -0.109 0.000 -0.161) 0.195 14.821 ( 0.109 0.000 -0.161) 0.195 14.983 ( -0.034 0.000 -0.449) 0.450 14.983 ( 0.034 0.000 -0.449) 0.450 14.997 ( -0.184 0.000 0.059) 0.193 14.997 ( 0.184 0.000 0.059) 0.193 15.211 ( -0.133 0.000 -0.117) 0.177 15.211 ( 0.133 0.000 -0.117) 0.177 15.375 ( -0.432 0.000 0.563) 0.709 15.375 ( 0.432 0.000 0.563) 0.709 22.439 ( -0.141 0.000 0.109) 0.178 22.439 ( 0.141 0.000 0.109) 0.178 22.465 ( -0.053 0.000 -0.100) 0.114 22.465 ( 0.053 0.000 -0.100) 0.114 30.283 ( -0.318 0.000 3.081) 3.097 30.283 ( 0.318 0.000 3.081) 3.097 30.533 ( -0.481 0.000 -3.110) 3.147 30.533 ( 0.481 0.000 -3.110) 3.147 31.455 ( -4.117 0.000 3.406) 5.343 31.455 ( 4.117 0.000 3.406) 5.343 31.892 ( -4.589 0.000 0.329) 4.600 31.892 ( 4.589 0.000 0.329) 4.600 32.599 ( -2.956 0.000 1.883) 3.505 32.599 ( 2.956 0.000 1.883) 3.505 34.063 ( -1.014 0.000 -5.324) 5.420 34.063 ( 1.014 0.000 -5.324) 5.420 ======================= Grid point 196 (65/80) ======================= q-point: ( 0.00 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.000 14.544 7.261) 16.256 1.014 ( 0.000 6.688 -4.319) 7.961 1.162 ( 0.000 6.359 5.166) 8.193 1.207 ( 0.000 -3.818 1.053) 3.961 1.437 ( 0.000 6.387 4.121) 7.601 1.517 ( 0.000 4.434 -3.635) 5.734 1.716 ( 0.000 3.000 1.777) 3.487 1.729 ( 0.000 6.954 -0.419) 6.966 1.833 ( 0.000 -0.453 6.011) 6.028 1.943 ( 0.000 -1.802 7.068) 7.294 2.044 ( 0.000 5.761 -8.007) 9.865 2.092 ( 0.000 4.042 -4.361) 5.946 2.476 ( 0.000 -3.508 4.543) 5.739 2.532 ( 0.000 -1.022 -2.399) 2.608 2.600 ( 0.000 1.998 2.324) 3.065 2.606 ( 0.000 -3.855 9.362) 10.124 2.632 ( 0.000 -4.153 2.047) 4.630 2.655 ( 0.000 1.126 1.627) 1.979 2.773 ( 0.000 0.514 1.207) 1.312 2.811 ( 0.000 -3.172 -0.760) 3.262 2.906 ( 0.000 3.703 3.328) 4.979 2.935 ( 0.000 3.077 5.827) 6.589 3.103 ( 0.000 0.595 -8.071) 8.093 3.145 ( 0.000 4.214 -15.085) 15.662 3.427 ( 0.000 -5.983 3.125) 6.750 3.476 ( 0.000 -4.147 -1.846) 4.539 3.541 ( 0.000 -1.069 1.608) 1.931 3.584 ( 0.000 0.297 -2.308) 2.327 3.837 ( 0.000 4.623 2.442) 5.228 3.873 ( 0.000 4.281 -0.516) 4.312 4.122 ( 0.000 2.429 6.224) 6.682 4.194 ( 0.000 -0.875 -2.378) 2.534 4.258 ( 0.000 0.409 6.998) 7.010 4.337 ( 0.000 -1.046 1.726) 2.018 4.517 ( 0.000 -4.416 0.721) 4.474 4.735 ( 0.000 -2.729 -15.689) 15.925 10.049 ( 0.000 -0.284 0.027) 0.285 10.054 ( 0.000 -0.483 -0.430) 0.647 10.145 ( 0.000 0.864 0.164) 0.880 10.153 ( 0.000 1.216 -0.714) 1.410 10.228 ( 0.000 -1.342 2.386) 2.738 10.277 ( 0.000 -1.577 -2.319) 2.805 10.357 ( 0.000 0.449 1.482) 1.549 10.384 ( 0.000 0.547 -1.176) 1.297 14.790 ( 0.000 -0.444 0.646) 0.783 14.796 ( 0.000 -0.679 -0.008) 0.679 14.870 ( 0.000 0.753 0.048) 0.755 14.873 ( 0.000 0.548 -0.283) 0.617 14.986 ( 0.000 0.249 -0.259) 0.359 14.988 ( 0.000 0.173 -0.510) 0.539 15.021 ( 0.000 0.522 0.419) 0.670 15.027 ( 0.000 0.030 -0.060) 0.068 15.181 ( 0.000 0.087 0.104) 0.136 15.183 ( 0.000 0.087 0.005) 0.087 15.256 ( 0.000 -0.576 0.449) 0.730 15.263 ( 0.000 -0.655 -0.312) 0.725 22.434 ( 0.000 -0.210 0.522) 0.563 22.444 ( 0.000 -0.284 -0.390) 0.483 22.461 ( 0.000 -0.316 0.154) 0.352 22.465 ( 0.000 -0.341 -0.225) 0.408 30.302 ( 0.000 2.860 3.006) 4.149 30.327 ( 0.000 2.969 1.016) 3.138 30.549 ( 0.000 2.537 -1.072) 2.754 30.596 ( 0.000 3.685 -4.784) 6.039 31.237 ( 0.000 -0.070 0.706) 0.710 31.245 ( 0.000 0.716 0.200) 0.744 31.898 ( 0.000 1.801 1.927) 2.638 31.956 ( 0.000 2.459 -3.856) 4.574 33.113 ( 0.000 -4.196 11.686) 12.417 33.311 ( 0.000 -4.815 -7.514) 8.925 33.406 ( 0.000 -3.600 14.579) 15.017 33.721 ( 0.000 -5.436 -16.020) 16.917 ======================= Grid point 197 (66/80) ======================= q-point: ( 0.17 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 3.519 12.697 6.860) 14.855 1.049 ( 3.327 7.446 -5.366) 9.762 1.243 ( 6.952 2.424 5.170) 8.996 1.258 ( 4.709 -0.115 3.576) 5.914 1.422 ( -1.116 7.886 2.612) 8.382 1.500 ( -1.042 6.693 -5.063) 8.456 1.705 ( -0.667 -0.403 6.425) 6.472 1.761 ( 3.214 3.233 0.806) 4.630 1.839 ( 0.981 0.415 1.720) 2.023 1.971 ( -1.396 -2.004 -6.614) 7.051 2.010 ( 1.743 6.503 6.595) 9.425 2.151 ( 3.012 3.175 -7.252) 8.470 2.424 ( -8.849 -0.493 5.121) 10.236 2.464 ( -2.394 -2.490 2.809) 4.452 2.515 ( -6.938 -3.925 4.841) 9.326 2.588 ( 1.805 -0.568 -2.255) 2.943 2.610 ( -4.129 3.139 -2.292) 5.671 2.637 ( -1.042 -2.812 -0.218) 3.007 2.809 ( 2.181 3.956 6.398) 7.832 2.836 ( 0.740 0.058 4.441) 4.502 2.940 ( 3.834 1.145 1.947) 4.450 2.960 ( 1.677 0.853 5.555) 5.865 3.128 ( 1.418 -0.547 -8.629) 8.762 3.172 ( 2.566 4.442 -12.220) 13.253 3.410 ( -0.867 -4.725 3.657) 6.037 3.473 ( -0.196 -2.924 -2.555) 3.888 3.556 ( 0.867 -2.016 1.383) 2.594 3.586 ( -0.206 -1.493 -1.494) 2.122 3.795 ( -2.733 5.683 4.624) 7.820 3.870 ( -0.534 4.185 -2.402) 4.854 4.069 ( -4.076 3.530 3.187) 6.264 4.106 ( -5.177 2.110 -1.138) 5.705 4.305 ( 3.078 -0.665 11.278) 11.709 4.422 ( 3.232 -3.844 7.168) 8.753 4.528 ( 2.445 -4.232 -6.995) 8.534 4.720 ( -1.174 -4.099 -16.706) 17.241 10.048 ( -0.054 -0.265 0.037) 0.272 10.053 ( -0.090 -0.414 -0.383) 0.571 10.149 ( 0.412 1.032 0.106) 1.116 10.157 ( 0.321 1.317 -0.676) 1.514 10.222 ( -0.549 -1.176 2.063) 2.437 10.265 ( -1.120 -1.439 -2.108) 2.787 10.356 ( -0.062 0.393 1.308) 1.367 10.380 ( -0.393 0.493 -1.035) 1.212 14.788 ( -0.117 -0.622 0.648) 0.906 14.795 ( -0.108 -0.738 -0.015) 0.746 14.854 ( -1.356 0.581 0.148) 1.483 14.859 ( -1.288 0.450 -0.332) 1.404 14.985 ( -0.090 0.191 -0.239) 0.319 14.987 ( -0.100 0.139 -0.483) 0.513 15.018 ( -0.295 0.555 0.472) 0.787 15.025 ( -0.337 0.196 -0.145) 0.416 15.187 ( 0.716 0.075 0.318) 0.787 15.195 ( 0.775 0.031 -0.424) 0.884 15.277 ( 2.150 -0.870 0.862) 2.474 15.290 ( 2.421 -1.033 -0.417) 2.665 22.434 ( 0.006 -0.220 0.465) 0.514 22.442 ( -0.131 -0.287 -0.313) 0.444 22.461 ( -0.008 -0.319 0.108) 0.337 22.464 ( -0.058 -0.340 -0.215) 0.407 30.304 ( 0.201 2.879 2.848) 4.055 30.325 ( -0.164 2.942 1.159) 3.167 30.551 ( 0.205 2.544 -1.355) 2.889 30.591 ( -0.419 3.540 -4.591) 5.812 31.261 ( 3.694 0.978 3.628) 5.269 31.325 ( 6.764 1.104 -2.495) 7.293 31.923 ( 1.210 1.750 1.336) 2.512 31.947 ( -0.208 3.298 -0.963) 3.442 32.927 ( -15.588 -2.560 9.334) 18.348 33.021 ( -16.290 -2.508 0.480) 16.489 33.672 ( 13.522 -7.568 1.784) 15.598 33.813 ( 7.068 -6.975 -11.238) 14.997 ======================= Grid point 198 (67/80) ======================= q-point: ( 0.33 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 5.626 8.967 5.972) 12.154 1.125 ( 3.799 6.777 -4.532) 8.995 1.264 ( -2.175 4.172 4.797) 6.719 1.359 ( -2.606 7.942 -3.375) 9.014 1.464 ( 9.796 5.101 6.917) 13.032 1.552 ( 6.893 4.298 -2.915) 8.631 1.697 ( -0.684 -1.200 6.832) 6.971 1.808 ( -2.451 0.625 -1.682) 3.037 1.859 ( 4.045 -2.005 3.878) 5.951 1.967 ( 2.373 0.740 -6.152) 6.635 2.035 ( -1.243 0.011 5.508) 5.647 2.140 ( -4.600 -1.079 -3.225) 5.720 2.322 ( 0.047 4.920 0.843) 4.992 2.348 ( -6.191 0.975 0.009) 6.267 2.419 ( -5.436 -0.404 3.769) 6.627 2.496 ( -5.946 2.410 -5.107) 8.200 2.632 ( 2.185 0.351 -1.201) 2.518 2.661 ( 3.373 -2.673 -2.999) 5.246 2.823 ( -1.595 -2.011 4.786) 5.431 2.887 ( 5.322 5.581 8.325) 11.348 2.924 ( -2.460 -0.163 0.887) 2.620 3.050 ( 4.570 1.750 5.264) 7.187 3.146 ( -0.012 0.330 -2.934) 2.953 3.184 ( -2.167 5.865 -6.073) 8.716 3.418 ( 1.694 -2.824 2.528) 4.151 3.469 ( -0.379 -1.373 -2.079) 2.520 3.558 ( -0.613 -4.601 -0.071) 4.642 3.569 ( -1.145 -4.611 -0.651) 4.795 3.790 ( 2.547 6.039 4.337) 7.860 3.866 ( 0.468 4.591 -3.073) 5.544 3.986 ( -3.845 5.585 2.739) 7.313 4.031 ( -3.712 3.987 -0.916) 5.524 4.338 ( 0.843 -1.919 11.457) 11.647 4.413 ( -2.590 -3.536 7.945) 9.074 4.613 ( 4.728 -5.962 -10.284) 12.793 4.705 ( -0.531 -6.696 -15.970) 17.325 10.048 ( 0.007 -0.205 0.030) 0.207 10.051 ( -0.118 -0.254 -0.253) 0.377 10.158 ( 0.472 1.363 -0.044) 1.443 10.163 ( 0.265 1.516 -0.536) 1.630 10.213 ( -0.181 -0.968 1.086) 1.466 10.239 ( -1.362 -1.170 -1.417) 2.288 10.356 ( 0.082 0.284 0.803) 0.855 10.371 ( -0.567 0.361 -0.605) 0.905 14.787 ( 0.005 -0.902 0.635) 1.103 14.793 ( -0.147 -0.861 0.115) 0.881 14.829 ( -1.019 0.162 0.078) 1.035 14.834 ( -1.109 0.217 -0.344) 1.181 14.984 ( -0.065 0.094 -0.261) 0.285 14.985 ( -0.117 0.071 -0.432) 0.454 15.011 ( -0.363 0.758 0.289) 0.889 15.015 ( -0.580 0.570 -0.063) 0.815 15.202 ( 0.751 0.028 0.134) 0.763 15.207 ( 0.497 0.002 -0.335) 0.599 15.325 ( 2.381 -1.548 1.059) 3.031 15.337 ( 1.982 -1.710 -0.103) 2.619 22.434 ( 0.051 -0.243 0.310) 0.397 22.439 ( -0.174 -0.284 -0.129) 0.358 22.461 ( 0.006 -0.327 0.008) 0.328 22.463 ( -0.079 -0.340 -0.175) 0.391 30.309 ( 0.282 2.872 2.468) 3.797 30.321 ( -0.281 2.880 1.527) 3.272 30.557 ( 0.440 2.618 -2.110) 3.391 30.581 ( -0.651 3.199 -4.004) 5.167 31.373 ( 7.470 3.027 6.185) 10.160 31.476 ( 7.451 3.573 -3.758) 9.078 31.884 ( -2.864 2.241 6.390) 7.352 31.973 ( -0.105 2.761 -2.872) 3.985 32.654 ( -10.533 -1.774 6.794) 12.660 32.736 ( -12.460 -1.959 -1.141) 12.664 33.872 ( 7.269 -9.920 -2.262) 12.504 33.926 ( 3.966 -9.138 -7.217) 12.302 ======================= Grid point 199 (68/80) ======================= q-point: (-0.50 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -4.664 5.424 4.162) 8.276 1.119 ( 4.664 5.424 4.162) 8.276 1.277 ( -4.218 9.382 -3.461) 10.853 1.277 ( 4.218 9.382 -3.461) 10.853 1.637 ( -5.970 2.114 5.625) 8.471 1.637 ( 5.970 2.114 5.625) 8.471 1.704 ( -7.198 2.098 -0.226) 7.500 1.704 ( 7.198 2.098 -0.226) 7.500 1.954 ( -5.123 -3.778 4.179) 7.615 1.954 ( 5.123 -3.778 4.179) 7.615 2.045 ( -5.266 -2.257 -3.566) 6.748 2.045 ( 5.266 -2.257 -3.566) 6.748 2.312 ( -3.177 3.834 2.747) 5.687 2.312 ( 3.177 3.834 2.747) 5.687 2.390 ( -4.692 4.872 -5.237) 8.554 2.390 ( 4.692 4.872 -5.237) 8.554 2.684 ( -2.122 -1.204 -0.334) 2.463 2.684 ( 2.122 -1.204 -0.334) 2.463 2.834 ( -3.767 -3.306 -0.885) 5.089 2.834 ( 3.767 -3.306 -0.885) 5.089 3.036 ( -7.042 5.899 7.868) 12.096 3.036 ( 7.042 5.899 7.868) 12.096 3.144 ( -1.946 3.105 -0.489) 3.696 3.144 ( 1.946 3.105 -0.489) 3.696 3.453 ( -1.435 -1.053 0.179) 1.789 3.453 ( 1.435 -1.053 0.179) 1.789 3.552 ( -0.399 -6.470 -1.321) 6.615 3.552 ( 0.399 -6.470 -1.321) 6.615 3.859 ( -2.938 5.224 1.776) 6.251 3.859 ( 2.938 5.224 1.776) 6.251 3.960 ( -2.423 5.672 -0.509) 6.189 3.960 ( 2.423 5.672 -0.509) 6.189 4.363 ( -2.091 -2.870 8.362) 9.085 4.363 ( 2.091 -2.870 8.362) 9.085 4.682 ( -2.272 -7.247 -12.419) 14.557 4.682 ( 2.272 -7.247 -12.419) 14.557 10.049 ( -0.099 -0.166 -0.075) 0.207 10.049 ( 0.099 -0.166 -0.075) 0.207 10.165 ( -0.144 1.573 -0.284) 1.605 10.165 ( 0.144 1.573 -0.284) 1.605 10.218 ( -0.729 -0.978 -0.251) 1.246 10.218 ( 0.729 -0.978 -0.251) 1.246 10.361 ( -0.402 0.256 0.075) 0.482 10.361 ( 0.402 0.256 0.075) 0.482 14.789 ( -0.212 -0.965 0.492) 1.104 14.789 ( 0.212 -0.965 0.492) 1.104 14.821 ( -0.163 0.006 -0.251) 0.299 14.821 ( 0.163 0.006 -0.251) 0.299 14.983 ( -0.042 0.045 -0.342) 0.348 14.983 ( 0.042 0.045 -0.342) 0.348 15.008 ( -0.103 0.829 0.070) 0.838 15.008 ( 0.103 0.829 0.070) 0.838 15.211 ( -0.125 0.003 -0.086) 0.152 15.211 ( 0.125 0.003 -0.086) 0.152 15.354 ( -0.372 -1.950 0.610) 2.077 15.354 ( 0.372 -1.950 0.610) 2.077 22.436 ( -0.127 -0.268 0.095) 0.311 22.436 ( 0.127 -0.268 0.095) 0.311 22.461 ( -0.050 -0.336 -0.097) 0.354 22.461 ( 0.050 -0.336 -0.097) 0.354 30.315 ( -0.310 2.848 1.998) 3.493 30.315 ( 0.310 2.848 1.998) 3.493 30.568 ( -0.636 2.845 -3.097) 4.253 30.568 ( 0.636 2.845 -3.097) 4.253 31.510 ( -4.850 5.480 3.919) 8.301 31.510 ( 4.850 5.480 3.919) 8.301 31.904 ( -5.280 1.268 0.013) 5.430 31.904 ( 5.280 1.268 0.013) 5.430 32.580 ( -2.937 -1.688 1.989) 3.929 32.580 ( 2.937 -1.688 1.989) 3.929 33.953 ( -1.282 -10.339 -4.811) 11.475 33.953 ( 1.282 -10.339 -4.811) 11.475 ======================= Grid point 203 (69/80) ======================= q-point: ( 0.00 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.000 -2.510 0.463) 2.552 1.045 ( 0.000 -1.526 -1.264) 1.981 1.311 ( 0.000 14.551 9.057) 17.139 1.405 ( 0.000 14.485 0.727) 14.503 1.603 ( 0.000 8.159 4.316) 9.230 1.658 ( 0.000 6.115 3.740) 7.168 1.707 ( 0.000 -4.171 3.140) 5.221 1.815 ( 0.000 -2.186 -2.347) 3.208 1.859 ( 0.000 6.892 -1.920) 7.154 1.933 ( 0.000 6.144 -6.883) 9.226 2.227 ( 0.000 10.032 -1.129) 10.096 2.240 ( 0.000 7.369 -1.464) 7.513 2.367 ( 0.000 -6.312 5.502) 8.374 2.453 ( 0.000 -5.033 -2.944) 5.831 2.581 ( 0.000 1.956 3.002) 3.583 2.588 ( 0.000 0.930 2.279) 2.462 2.657 ( 0.000 2.780 3.451) 4.432 2.715 ( 0.000 3.363 -1.685) 3.761 2.751 ( 0.000 -2.442 1.438) 2.833 2.752 ( 0.000 -2.396 0.218) 2.406 2.975 ( 0.000 0.450 4.698) 4.719 2.995 ( 0.000 4.756 8.244) 9.518 3.108 ( 0.000 -0.169 -6.880) 6.882 3.217 ( 0.000 2.352 -9.655) 9.937 3.289 ( 0.000 -6.933 5.425) 8.803 3.398 ( 0.000 -2.879 -5.257) 5.994 3.525 ( 0.000 -0.618 2.572) 2.645 3.599 ( 0.000 0.906 -4.138) 4.236 3.934 ( 0.000 4.469 1.575) 4.738 3.958 ( 0.000 3.514 -0.531) 3.554 4.143 ( 0.000 -1.000 0.357) 1.062 4.148 ( 0.000 -3.432 -0.954) 3.562 4.270 ( 0.000 0.658 5.428) 5.468 4.330 ( 0.000 0.815 7.492) 7.536 4.410 ( 0.000 -5.439 0.990) 5.528 4.660 ( 0.000 -4.603 -13.897) 14.639 10.043 ( 0.000 -0.216 0.013) 0.217 10.045 ( 0.000 -0.299 -0.162) 0.340 10.167 ( 0.000 1.175 0.503) 1.279 10.182 ( 0.000 1.279 -0.888) 1.557 10.195 ( 0.000 -1.612 1.770) 2.394 10.235 ( 0.000 -2.278 -2.024) 3.047 10.372 ( 0.000 0.958 1.361) 1.664 10.399 ( 0.000 0.855 -1.336) 1.586 14.782 ( 0.000 -0.249 0.327) 0.411 14.785 ( 0.000 -0.304 -0.049) 0.308 14.887 ( 0.000 0.727 0.113) 0.735 14.887 ( 0.000 0.814 0.143) 0.826 14.992 ( 0.000 0.104 -0.488) 0.499 14.993 ( 0.000 0.249 -0.455) 0.519 15.025 ( 0.000 -0.227 0.291) 0.369 15.026 ( 0.000 -0.097 0.129) 0.162 15.184 ( 0.000 0.154 0.112) 0.191 15.185 ( 0.000 0.148 0.003) 0.148 15.240 ( 0.000 -0.930 0.378) 1.003 15.245 ( 0.000 -1.037 -0.172) 1.052 22.429 ( 0.000 -0.205 0.425) 0.472 22.437 ( 0.000 -0.287 -0.326) 0.434 22.453 ( 0.000 -0.451 0.115) 0.466 22.456 ( 0.000 -0.512 -0.186) 0.545 30.370 ( 0.000 3.368 1.708) 3.776 30.397 ( 0.000 3.610 -0.943) 3.731 30.592 ( 0.000 1.108 -0.244) 1.135 30.670 ( 0.000 2.764 -6.954) 7.483 31.243 ( 0.000 0.828 1.663) 1.858 31.269 ( 0.000 1.651 -0.426) 1.705 31.954 ( 0.000 3.697 3.421) 5.037 32.028 ( 0.000 4.403 -3.821) 5.830 33.011 ( 0.000 -5.410 11.166) 12.408 33.195 ( 0.000 -6.140 -6.259) 8.768 33.319 ( 0.000 -4.304 12.523) 13.242 33.577 ( 0.000 -8.027 -12.887) 15.183 ======================= Grid point 204 (70/80) ======================= q-point: ( 0.17 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 3.872 -0.351 1.696) 4.242 1.115 ( 6.513 0.033 -2.829) 7.101 1.341 ( 2.844 12.439 9.796) 16.087 1.461 ( 5.605 13.301 0.353) 14.438 1.615 ( 1.152 8.746 4.298) 9.813 1.661 ( -0.549 6.159 2.988) 6.867 1.703 ( -0.778 0.238 3.674) 3.763 1.793 ( -1.019 -2.059 -1.420) 2.701 1.849 ( -0.822 3.318 -1.627) 3.786 1.932 ( -0.106 3.529 -8.399) 9.111 2.208 ( -1.007 10.111 1.513) 10.273 2.257 ( -0.430 5.631 -2.206) 6.063 2.342 ( -3.970 -4.838 5.686) 8.455 2.418 ( -1.227 -4.766 -0.656) 4.965 2.502 ( -5.479 1.896 1.070) 5.896 2.541 ( -1.873 1.099 -1.291) 2.526 2.652 ( -0.845 1.872 0.327) 2.080 2.674 ( -1.977 1.797 -1.879) 3.266 2.813 ( 2.467 -0.020 4.109) 4.793 2.868 ( 7.671 0.592 1.179) 7.784 2.956 ( -1.518 -0.549 3.536) 3.887 3.012 ( 1.937 4.190 8.323) 9.518 3.108 ( 0.681 -1.129 -4.972) 5.144 3.251 ( 3.474 1.796 -8.334) 9.206 3.303 ( 1.070 -4.615 4.210) 6.338 3.406 ( 0.673 -3.021 -4.501) 5.463 3.522 ( -0.656 -1.106 1.963) 2.347 3.582 ( -2.022 0.681 -3.529) 4.124 3.912 ( -1.459 5.318 2.850) 6.207 3.956 ( -0.147 3.666 -1.233) 3.870 4.123 ( -1.863 -0.053 0.058) 1.864 4.131 ( -0.898 0.893 0.201) 1.282 4.297 ( 1.773 -0.330 6.634) 6.875 4.334 ( -0.384 -3.440 9.699) 10.298 4.419 ( 1.455 -5.736 -4.563) 7.472 4.618 ( -3.941 -5.489 -13.559) 15.149 10.043 ( 0.022 -0.169 0.067) 0.183 10.046 ( 0.093 -0.185 -0.219) 0.301 10.174 ( 0.647 1.156 0.425) 1.391 10.187 ( 0.275 0.498 -0.093) 0.577 10.194 ( 0.090 -0.469 0.724) 0.867 10.228 ( -0.710 -1.960 -1.841) 2.782 10.368 ( -0.306 0.765 1.224) 1.476 10.393 ( -0.593 0.715 -1.213) 1.528 14.777 ( -0.370 -0.342 0.452) 0.677 14.783 ( -0.219 -0.334 -0.124) 0.418 14.868 ( -1.721 0.691 0.182) 1.863 14.870 ( -1.511 0.622 -0.058) 1.635 14.990 ( -0.236 0.090 -0.388) 0.463 14.990 ( -0.186 0.110 -0.415) 0.468 15.025 ( -0.011 0.087 0.310) 0.322 15.027 ( -0.005 -0.079 0.174) 0.191 15.189 ( 0.642 0.131 0.316) 0.728 15.195 ( 0.697 0.050 -0.319) 0.768 15.254 ( 1.405 -1.311 0.686) 2.040 15.263 ( 1.586 -1.506 -0.210) 2.197 22.429 ( -0.017 -0.217 0.372) 0.431 22.436 ( -0.136 -0.289 -0.263) 0.414 22.453 ( -0.021 -0.460 0.078) 0.467 22.455 ( -0.060 -0.514 -0.177) 0.547 30.372 ( 0.186 3.353 1.457) 3.660 30.395 ( -0.251 3.554 -0.805) 3.653 30.593 ( 0.154 1.031 -0.660) 1.234 30.660 ( -0.958 2.374 -6.487) 6.974 31.294 ( 5.850 2.334 3.922) 7.420 31.358 ( 8.464 2.068 -2.244) 8.998 31.983 ( 1.879 4.191 3.614) 5.845 32.046 ( 1.697 6.201 -2.420) 6.870 32.859 ( -13.301 -3.775 8.921) 16.455 32.966 ( -15.075 -2.657 -0.476) 15.315 33.482 ( 8.652 -10.144 3.984) 13.915 33.628 ( 3.782 -10.429 -9.855) 14.839 ======================= Grid point 205 (71/80) ======================= q-point: ( 0.33 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 5.294 3.943 4.041) 7.740 1.248 ( 5.627 4.827 -4.517) 8.681 1.393 ( 2.089 8.810 10.146) 13.598 1.581 ( 0.970 10.546 -6.318) 12.332 1.610 ( 0.844 7.566 6.479) 9.997 1.657 ( 2.834 4.812 4.569) 7.216 1.695 ( 0.634 2.730 1.915) 3.395 1.789 ( -0.311 -3.758 -0.208) 3.777 1.848 ( 1.264 1.882 1.712) 2.841 1.938 ( 1.085 2.919 -6.835) 7.511 2.151 ( -6.890 7.495 1.658) 10.315 2.179 ( -4.422 6.086 -0.583) 7.546 2.305 ( -0.266 -4.331 3.652) 5.672 2.372 ( -2.261 -2.472 -1.887) 3.846 2.464 ( -0.197 3.706 1.566) 4.028 2.512 ( -1.204 1.631 -2.618) 3.312 2.647 ( 1.532 0.423 -1.160) 1.967 2.671 ( 1.474 2.046 -2.671) 3.673 2.790 ( -3.756 -0.528 4.294) 5.729 2.877 ( -5.054 -1.780 -3.466) 6.381 3.027 ( 7.099 4.185 5.894) 10.132 3.086 ( 4.917 2.081 5.020) 7.329 3.152 ( 3.222 0.385 2.167) 3.902 3.300 ( -1.038 3.335 -1.348) 3.744 3.340 ( 4.180 -3.882 -0.842) 5.767 3.418 ( 0.579 -3.283 -2.920) 4.432 3.485 ( -3.127 -1.921 -0.300) 3.682 3.518 ( -4.235 -0.089 -2.652) 4.997 3.915 ( 2.183 5.771 3.250) 6.974 3.962 ( 1.025 4.317 -1.368) 4.643 4.089 ( -1.744 3.611 1.625) 4.327 4.109 ( -1.729 3.220 0.704) 3.722 4.295 ( -1.039 -2.037 8.779) 9.072 4.327 ( -0.868 -4.137 4.593) 6.243 4.458 ( 2.085 -8.489 -6.765) 11.054 4.538 ( -3.498 -8.537 -12.255) 15.340 10.045 ( 0.130 -0.017 0.083) 0.155 10.048 ( 0.051 0.004 -0.213) 0.219 10.180 ( 0.006 -1.007 0.697) 1.224 10.192 ( 0.085 0.138 -0.110) 0.196 10.202 ( 0.589 1.351 -0.416) 1.532 10.216 ( -0.289 0.163 -1.220) 1.265 10.363 ( -0.184 0.299 0.757) 0.834 10.379 ( -0.849 0.349 -0.804) 1.221 14.771 ( -0.158 -0.465 0.609) 0.782 14.778 ( -0.274 -0.400 -0.015) 0.486 14.834 ( -1.447 0.287 0.157) 1.483 14.839 ( -1.444 0.320 -0.332) 1.516 14.985 ( -0.167 0.003 -0.287) 0.332 14.986 ( -0.184 0.013 -0.389) 0.431 15.024 ( -0.089 0.422 0.285) 0.517 15.025 ( -0.142 0.314 0.189) 0.393 15.203 ( 0.688 0.035 0.175) 0.710 15.207 ( 0.475 -0.007 -0.237) 0.531 15.285 ( 1.569 -2.160 0.872) 2.809 15.294 ( 1.284 -2.345 0.080) 2.674 22.429 ( 0.020 -0.244 0.235) 0.340 22.433 ( -0.164 -0.287 -0.118) 0.351 22.452 ( -0.013 -0.483 -0.000) 0.483 22.454 ( -0.077 -0.515 -0.145) 0.540 30.376 ( 0.231 3.303 0.882) 3.427 30.388 ( -0.393 3.417 -0.396) 3.462 30.600 ( 0.549 0.955 -1.847) 2.151 30.638 ( -1.271 1.651 -5.229) 5.629 31.462 ( 11.078 5.438 6.726) 14.054 31.569 ( 12.426 4.960 -3.777) 13.902 31.960 ( -4.641 5.513 7.477) 10.384 32.073 ( -1.089 7.312 -3.816) 8.319 32.605 ( -10.301 -2.886 7.187) 12.888 32.697 ( -11.650 -1.419 -1.518) 11.834 33.610 ( 4.839 -14.868 -0.018) 15.636 33.680 ( 1.230 -14.184 -6.689) 15.730 ======================= Grid point 206 (72/80) ======================= q-point: (-0.50 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -4.115 7.217 3.929) 9.190 1.254 ( 4.115 7.217 3.929) 9.190 1.475 ( -6.476 8.126 -1.421) 10.488 1.475 ( 6.476 8.126 -1.421) 10.488 1.679 ( -1.568 1.774 5.953) 6.406 1.679 ( 1.568 1.774 5.953) 6.406 1.750 ( -3.550 1.248 -1.290) 3.978 1.750 ( 3.550 1.248 -1.290) 3.978 1.920 ( -4.965 3.334 1.661) 6.207 1.920 ( 4.965 3.334 1.661) 6.207 2.087 ( -3.167 6.121 -2.412) 7.302 2.087 ( 3.167 6.121 -2.412) 7.302 2.328 ( -2.476 -1.847 0.770) 3.183 2.328 ( 2.476 -1.847 0.770) 3.183 2.483 ( -1.933 3.234 -0.743) 3.840 2.483 ( 1.933 3.234 -0.743) 3.840 2.691 ( -2.796 1.090 0.316) 3.018 2.691 ( 2.796 1.090 0.316) 3.018 2.770 ( -4.868 -2.218 -2.249) 5.803 2.770 ( 4.868 -2.218 -2.249) 5.803 3.129 ( -2.038 2.505 2.174) 3.893 3.129 ( 2.038 2.505 2.174) 3.893 3.229 ( -5.218 3.981 6.906) 9.527 3.229 ( 5.218 3.981 6.906) 9.527 3.421 ( -3.753 -3.404 -3.042) 5.910 3.421 ( 3.753 -3.404 -3.042) 5.910 3.443 ( -2.675 -1.739 -2.484) 4.043 3.443 ( 2.675 -1.739 -2.484) 4.043 3.969 ( -1.795 5.010 1.357) 5.492 3.969 ( 1.795 5.010 1.357) 5.492 4.072 ( -1.073 4.719 1.187) 4.983 4.072 ( 1.073 4.719 1.187) 4.983 4.297 ( -1.342 -3.046 5.009) 6.014 4.297 ( 1.342 -3.046 5.009) 6.014 4.493 ( -1.705 -10.285 -8.864) 13.684 4.493 ( 1.705 -10.285 -8.864) 13.684 10.047 ( -0.103 0.085 -0.048) 0.142 10.047 ( 0.103 0.085 -0.048) 0.142 10.184 ( -0.449 -1.331 -0.037) 1.405 10.184 ( 0.449 -1.331 -0.037) 1.405 10.213 ( -0.318 2.051 -0.544) 2.145 10.213 ( 0.318 2.051 -0.544) 2.145 10.365 ( -0.465 0.057 -0.055) 0.471 10.365 ( 0.465 0.057 -0.055) 0.471 14.773 ( -0.272 -0.458 0.482) 0.719 14.773 ( 0.272 -0.458 0.482) 0.719 14.822 ( -0.238 0.081 -0.271) 0.370 14.822 ( 0.238 0.081 -0.271) 0.370 14.984 ( -0.031 -0.018 -0.322) 0.324 14.984 ( 0.031 -0.018 -0.322) 0.324 15.023 ( -0.031 0.548 0.214) 0.589 15.023 ( 0.031 0.548 0.214) 0.589 15.211 ( -0.110 -0.015 -0.022) 0.113 15.211 ( 0.110 -0.015 -0.022) 0.113 15.305 ( -0.252 -2.657 0.588) 2.733 15.305 ( 0.252 -2.657 0.588) 2.733 22.430 ( -0.102 -0.271 0.059) 0.295 22.430 ( 0.102 -0.271 0.059) 0.295 22.452 ( -0.038 -0.505 -0.083) 0.513 22.452 ( 0.038 -0.505 -0.083) 0.513 30.381 ( -0.336 3.305 0.214) 3.328 30.381 ( 0.336 3.305 0.214) 3.328 30.615 ( -1.035 1.132 -3.527) 3.846 30.615 ( 1.035 1.132 -3.527) 3.846 31.671 ( -7.409 9.814 5.367) 13.417 31.671 ( 7.409 9.814 5.367) 13.417 31.947 ( -8.556 2.908 -1.016) 9.094 31.947 ( 8.556 2.908 -1.016) 9.094 32.547 ( -3.593 -1.020 2.161) 4.315 32.547 ( 3.593 -1.020 2.161) 4.315 33.674 ( -1.854 -16.277 -3.695) 16.793 33.674 ( 1.854 -16.277 -3.695) 16.793 ======================= Grid point 210 (73/80) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 0.000 -1.879 0.794) 2.040 1.006 ( 0.000 -1.723 -2.913) 3.384 1.522 ( 0.000 -7.380 5.607) 9.268 1.579 ( 0.000 4.456 8.251) 9.378 1.623 ( 0.000 1.293 -1.964) 2.352 1.702 ( 0.000 13.382 0.974) 13.418 1.872 ( 0.000 9.424 2.021) 9.638 1.890 ( 0.000 8.863 1.126) 8.934 2.004 ( 0.000 6.390 0.245) 6.394 2.077 ( 0.000 6.790 -5.473) 8.721 2.215 ( 0.000 -6.083 1.079) 6.178 2.243 ( 0.000 -4.036 -1.107) 4.185 2.410 ( 0.000 4.857 1.780) 5.173 2.495 ( 0.000 4.086 -5.431) 6.796 2.578 ( 0.000 -2.750 2.839) 3.953 2.614 ( 0.000 -0.593 -0.644) 0.875 2.707 ( 0.000 -0.504 3.027) 3.069 2.720 ( 0.000 3.312 3.520) 4.833 2.758 ( 0.000 0.546 -2.069) 2.139 2.771 ( 0.000 4.991 -2.146) 5.433 2.959 ( 0.000 -1.634 4.674) 4.952 3.081 ( 0.000 1.749 -0.647) 1.865 3.100 ( 0.000 0.459 1.354) 1.430 3.196 ( 0.000 0.092 9.890) 9.890 3.244 ( 0.000 1.404 -4.558) 4.770 3.374 ( 0.000 0.011 -7.049) 7.049 3.502 ( 0.000 -1.873 2.683) 3.272 3.601 ( 0.000 -1.185 -5.859) 5.977 3.990 ( 0.000 -0.786 -0.099) 0.792 3.997 ( 0.000 0.569 -0.769) 0.957 4.082 ( 0.000 -1.458 1.255) 1.924 4.113 ( 0.000 -0.635 -1.392) 1.530 4.287 ( 0.000 0.858 2.792) 2.921 4.310 ( 0.000 -3.624 5.659) 6.720 4.367 ( 0.000 1.944 2.845) 3.446 4.552 ( 0.000 -5.772 -9.060) 10.743 10.042 ( 0.000 0.138 0.089) 0.164 10.044 ( 0.000 0.182 -0.107) 0.211 10.159 ( 0.000 -1.534 1.255) 1.982 10.179 ( 0.000 -1.114 -0.166) 1.126 10.200 ( 0.000 -0.059 -0.685) 0.687 10.208 ( 0.000 0.839 -0.911) 1.238 10.395 ( 0.000 1.221 0.801) 1.461 10.416 ( 0.000 0.708 -1.250) 1.437 14.782 ( 0.000 0.292 0.220) 0.366 14.785 ( 0.000 0.242 -0.075) 0.254 14.900 ( 0.000 0.586 0.325) 0.670 14.902 ( 0.000 0.684 0.149) 0.700 14.990 ( 0.000 -0.370 -0.453) 0.584 14.991 ( 0.000 -0.517 -0.539) 0.747 15.020 ( 0.000 -0.210 0.289) 0.357 15.021 ( 0.000 -0.203 0.191) 0.278 15.188 ( 0.000 0.240 0.092) 0.257 15.189 ( 0.000 0.199 0.014) 0.199 15.221 ( 0.000 -0.935 0.285) 0.978 15.224 ( 0.000 -1.023 -0.049) 1.024 22.427 ( 0.000 -0.017 0.319) 0.319 22.433 ( 0.000 -0.113 -0.255) 0.279 22.444 ( 0.000 -0.408 0.042) 0.410 22.445 ( 0.000 -0.512 -0.098) 0.521 30.430 ( 0.000 2.501 0.824) 2.634 30.464 ( 0.000 2.869 -2.507) 3.810 30.589 ( 0.000 -1.069 -0.742) 1.301 30.685 ( 0.000 -1.357 -9.416) 9.513 31.275 ( 0.000 2.209 2.767) 3.540 31.307 ( 0.000 1.809 -0.062) 1.810 32.042 ( 0.000 4.738 5.035) 6.914 32.120 ( 0.000 4.157 -2.374) 4.787 32.910 ( 0.000 -4.104 8.268) 9.230 33.066 ( 0.000 -6.618 -5.946) 8.897 33.257 ( 0.000 -1.381 9.458) 9.558 33.423 ( 0.000 -6.538 -7.242) 9.757 ======================= Grid point 211 (74/80) ======================= q-point: ( 0.17 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 7.150 -0.632 2.028) 7.459 1.101 ( 9.015 -0.890 -3.378) 9.669 1.557 ( 3.159 -4.909 5.280) 7.871 1.604 ( 1.208 10.284 8.978) 13.705 1.632 ( 1.868 -5.559 -1.556) 6.068 1.720 ( 1.241 10.417 -0.251) 10.493 1.855 ( -1.030 9.890 4.139) 10.771 1.874 ( -2.919 6.040 3.965) 7.792 1.984 ( -1.361 9.397 -2.576) 9.839 2.065 ( 0.075 8.011 -6.924) 10.589 2.178 ( -1.310 -6.497 4.136) 7.813 2.271 ( 0.069 -4.969 -4.020) 6.392 2.409 ( -0.132 5.711 1.993) 6.050 2.463 ( -4.252 7.917 -0.821) 9.024 2.528 ( -1.945 -1.755 -0.178) 2.625 2.567 ( -4.207 0.896 -2.430) 4.940 2.677 ( -1.690 0.095 0.917) 1.925 2.685 ( -0.945 1.472 0.040) 1.750 2.831 ( 3.315 0.456 2.874) 4.411 2.888 ( 6.904 1.112 -2.195) 7.329 2.937 ( -0.616 -0.835 4.841) 4.951 3.043 ( -2.053 -1.643 -4.171) 4.931 3.110 ( 1.578 1.723 7.977) 8.312 3.214 ( 2.239 0.027 5.751) 6.172 3.297 ( 3.460 1.228 -5.211) 6.374 3.374 ( -0.063 -0.410 -5.639) 5.654 3.495 ( -1.011 -2.166 2.788) 3.673 3.584 ( -1.879 -1.164 -5.341) 5.780 3.988 ( 0.184 1.218 0.251) 1.257 4.000 ( 0.500 0.328 -0.852) 1.041 4.095 ( 1.185 -0.705 1.733) 2.214 4.131 ( 1.517 -0.455 -1.433) 2.136 4.268 ( -1.531 -0.877 4.452) 4.789 4.309 ( -0.395 -2.528 3.760) 4.548 4.348 ( -1.816 0.680 1.272) 2.320 4.506 ( -4.504 -5.363 -8.076) 10.690 10.044 ( 0.188 0.247 0.145) 0.343 10.047 ( 0.285 0.274 -0.189) 0.438 10.154 ( -0.411 -1.582 1.117) 1.980 10.175 ( -0.552 -1.844 -0.673) 2.039 10.209 ( 1.129 1.010 -0.021) 1.515 10.221 ( 1.251 0.938 -1.054) 1.886 10.387 ( -0.785 0.995 0.747) 1.472 10.407 ( -0.928 0.550 -1.182) 1.600 14.777 ( -0.405 0.328 0.387) 0.649 14.783 ( -0.220 0.257 -0.164) 0.376 14.881 ( -1.909 0.533 0.262) 1.999 14.883 ( -1.777 0.590 0.038) 1.872 14.987 ( -0.232 -0.357 -0.322) 0.534 14.989 ( -0.131 -0.224 -0.495) 0.559 15.021 ( 0.154 -0.362 0.332) 0.515 15.023 ( 0.156 -0.236 0.196) 0.344 15.192 ( 0.543 0.233 0.244) 0.639 15.197 ( 0.590 0.089 -0.176) 0.622 15.228 ( 0.752 -1.166 0.463) 1.462 15.234 ( 0.857 -1.318 -0.087) 1.574 22.426 ( -0.037 -0.025 0.273) 0.277 22.432 ( -0.132 -0.106 -0.211) 0.270 22.443 ( -0.046 -0.424 0.022) 0.428 22.444 ( -0.062 -0.512 -0.097) 0.525 30.432 ( 0.167 2.506 0.505) 2.562 30.461 ( -0.326 2.902 -2.455) 3.815 30.588 ( -0.075 -1.274 -0.950) 1.591 30.669 ( -1.496 -1.474 -8.362) 8.622 31.352 ( 8.023 3.083 3.746) 9.376 31.400 ( 9.452 1.866 -1.039) 9.690 32.090 ( 3.974 6.109 5.992) 9.435 32.182 ( 5.608 6.481 -2.464) 8.917 32.783 ( -11.964 -3.443 7.547) 14.559 32.911 ( -12.537 -3.208 -3.550) 13.420 33.299 ( 1.763 -6.918 5.557) 9.047 33.422 ( -0.650 -9.090 -6.447) 11.164 ======================= Grid point 212 (75/80) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 9.828 2.397 4.192) 10.951 1.305 ( 10.787 1.109 -4.047) 11.574 1.579 ( -3.515 6.364 6.721) 9.901 1.612 ( 0.723 -2.569 3.437) 4.351 1.689 ( 2.799 0.848 4.378) 5.264 1.737 ( 0.864 4.191 2.425) 4.919 1.786 ( -3.194 3.268 3.193) 5.575 1.839 ( -3.153 8.262 -4.023) 9.715 1.979 ( 2.811 10.044 4.851) 11.503 2.096 ( 0.572 8.619 -4.767) 9.866 2.176 ( 1.780 -3.786 2.462) 4.854 2.259 ( -0.176 -1.264 -3.013) 3.273 2.360 ( -4.436 7.052 -0.205) 8.333 2.391 ( -2.968 9.754 -2.029) 10.395 2.489 ( -2.767 -0.778 -0.293) 2.889 2.502 ( -1.873 -3.908 -1.001) 4.447 2.658 ( 0.407 1.222 1.529) 1.999 2.698 ( 2.177 0.761 -2.047) 3.083 2.800 ( -5.194 0.828 3.339) 6.230 2.855 ( -4.459 -0.687 -1.655) 4.806 3.076 ( 8.142 0.858 0.483) 8.202 3.084 ( 5.394 -3.152 -0.110) 6.248 3.163 ( 3.686 0.678 7.728) 8.589 3.251 ( 0.708 -1.439 4.420) 4.702 3.346 ( 1.354 -0.248 -7.033) 7.166 3.370 ( -0.234 -1.418 -4.112) 4.356 3.460 ( -2.282 -1.611 2.219) 3.567 3.525 ( -4.168 -0.693 -4.264) 6.003 4.010 ( 2.185 3.357 1.058) 4.143 4.026 ( 2.224 1.828 -0.547) 2.930 4.122 ( 1.358 0.664 2.274) 2.731 4.154 ( 0.298 1.095 -0.165) 1.147 4.242 ( -0.758 -2.373 3.875) 4.607 4.288 ( -1.734 -0.767 2.914) 3.477 4.312 ( -1.414 -4.389 -2.572) 5.280 4.397 ( -6.068 -5.046 -5.832) 9.814 10.049 ( 0.339 0.483 0.156) 0.610 10.053 ( 0.261 0.524 -0.217) 0.625 10.147 ( -0.303 -1.796 0.713) 1.956 10.160 ( -0.855 -2.034 -0.553) 2.274 10.238 ( 1.720 1.795 -0.027) 2.486 10.249 ( 1.451 1.746 -1.054) 2.503 10.368 ( -0.997 0.238 0.532) 1.155 10.383 ( -1.444 0.047 -0.918) 1.712 14.771 ( -0.104 0.446 0.589) 0.746 14.779 ( -0.172 0.401 -0.115) 0.451 14.840 ( -1.895 0.256 0.282) 1.932 14.845 ( -1.838 0.218 -0.231) 1.865 14.984 ( -0.084 -0.092 -0.216) 0.250 14.986 ( -0.146 0.037 -0.447) 0.472 15.024 ( 0.109 -0.425 0.332) 0.550 15.025 ( 0.068 -0.302 0.225) 0.383 15.204 ( 0.578 0.110 0.169) 0.612 15.207 ( 0.440 0.020 -0.120) 0.456 15.245 ( 0.840 -1.701 0.552) 1.976 15.250 ( 0.663 -1.841 0.078) 1.959 22.426 ( -0.008 -0.045 0.159) 0.166 22.429 ( -0.151 -0.089 -0.108) 0.206 22.442 ( -0.047 -0.461 -0.019) 0.463 22.443 ( -0.071 -0.508 -0.086) 0.520 30.435 ( 0.250 2.566 -0.268) 2.592 30.452 ( -0.553 2.877 -2.050) 3.575 30.591 ( 0.423 -1.641 -1.966) 2.595 30.636 ( -1.764 -1.701 -6.190) 6.658 31.574 ( 14.517 5.057 5.671) 16.385 31.653 ( 16.215 2.908 -2.158) 16.615 32.109 ( -4.906 8.728 9.184) 13.586 32.263 ( -2.122 10.920 -5.764) 12.529 32.540 ( -8.061 -3.576 9.266) 12.792 32.684 ( -8.894 -0.016 -4.321) 9.888 33.307 ( -0.146 -13.920 2.081) 14.076 33.385 ( -3.097 -14.004 -5.360) 15.311 ======================= Grid point 213 (76/80) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -6.314 5.290 2.872) 8.724 1.386 ( 6.314 5.290 2.872) 8.724 1.556 ( -5.137 -0.072 2.247) 5.607 1.556 ( 5.137 -0.072 2.247) 5.607 1.728 ( -1.415 3.590 4.655) 6.046 1.728 ( 1.415 3.590 4.655) 6.046 1.785 ( -2.107 3.787 -1.154) 4.485 1.785 ( 2.107 3.787 -1.154) 4.485 2.055 ( -3.803 5.287 2.794) 7.087 2.055 ( 3.803 5.287 2.794) 7.087 2.239 ( -3.353 7.042 -0.402) 7.810 2.239 ( 3.353 7.042 -0.402) 7.810 2.331 ( -2.317 4.738 -4.270) 6.786 2.331 ( 2.317 4.738 -4.270) 6.786 2.469 ( -0.870 -3.791 0.305) 3.902 2.469 ( 0.870 -3.791 0.305) 3.902 2.702 ( -4.081 0.636 2.760) 4.968 2.702 ( 4.081 0.636 2.760) 4.968 2.764 ( -4.451 0.543 -2.854) 5.315 2.764 ( 4.451 0.543 -2.854) 5.315 3.164 ( -0.654 0.430 1.342) 1.554 3.164 ( 0.654 0.430 1.342) 1.554 3.229 ( -2.563 -2.176 5.744) 6.655 3.229 ( 2.563 -2.176 5.744) 6.655 3.360 ( -0.978 -2.997 -5.821) 6.620 3.360 ( 0.978 -2.997 -5.821) 6.620 3.450 ( -2.333 0.469 -1.394) 2.758 3.450 ( 2.333 0.469 -1.394) 2.758 4.052 ( -0.900 3.463 0.871) 3.682 4.052 ( 0.900 3.463 0.871) 3.682 4.140 ( -0.874 2.118 1.957) 3.013 4.140 ( 0.874 2.118 1.957) 3.013 4.253 ( -1.700 -1.413 1.395) 2.614 4.253 ( 1.700 -1.413 1.395) 2.614 4.311 ( -2.035 -6.609 -3.761) 7.872 4.311 ( 2.035 -6.609 -3.761) 7.872 10.054 ( -0.134 0.660 -0.016) 0.674 10.054 ( 0.134 0.660 -0.016) 0.674 10.147 ( -0.393 -2.014 0.038) 2.052 10.147 ( 0.393 -2.014 0.038) 2.052 10.263 ( -0.411 2.486 -0.568) 2.583 10.263 ( 0.411 2.486 -0.568) 2.583 10.360 ( -0.523 -0.528 -0.198) 0.769 10.360 ( 0.523 -0.528 -0.198) 0.769 14.774 ( -0.330 0.615 0.425) 0.817 14.774 ( 0.330 0.615 0.425) 0.817 14.822 ( -0.277 -0.077 -0.142) 0.320 14.822 ( 0.277 -0.077 -0.142) 0.320 14.984 ( -0.076 0.088 -0.314) 0.335 14.984 ( 0.076 0.088 -0.314) 0.335 15.025 ( -0.034 -0.364 0.274) 0.457 15.025 ( 0.034 -0.364 0.274) 0.457 15.211 ( -0.080 0.025 0.029) 0.088 15.211 ( 0.080 0.025 0.029) 0.088 15.255 ( -0.150 -2.034 0.374) 2.074 15.255 ( 0.150 -2.034 0.374) 2.074 22.426 ( -0.078 -0.068 0.021) 0.106 22.426 ( 0.078 -0.068 0.021) 0.106 22.442 ( -0.015 -0.492 -0.059) 0.496 22.442 ( 0.015 -0.492 -0.059) 0.496 30.442 ( -0.458 2.716 -1.213) 3.010 30.442 ( 0.458 2.716 -1.213) 3.010 30.606 ( -1.218 -1.799 -3.885) 4.451 30.606 ( 1.218 -1.799 -3.885) 4.451 31.870 ( -13.197 8.696 6.958) 17.269 31.870 ( 13.197 8.696 6.958) 17.269 32.015 ( -16.012 3.246 -1.795) 16.436 32.015 ( 16.012 3.246 -1.795) 16.436 32.567 ( -5.103 3.747 1.597) 6.529 32.567 ( 5.103 3.747 1.597) 6.529 33.325 ( -2.378 -17.341 -2.585) 17.693 33.325 ( 2.378 -17.341 -2.585) 17.693 ======================= Grid point 217 (77/80) ======================= q-point: ( 0.00 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 0.552 0.648) 0.851 0.978 ( 0.000 -1.248 -1.342) 1.833 1.426 ( 0.000 -1.254 1.552) 1.995 1.473 ( 0.000 -5.231 -2.747) 5.909 1.794 ( 0.000 7.180 5.553) 9.077 1.872 ( 0.000 1.410 -1.064) 1.767 2.027 ( 0.000 3.210 6.303) 7.074 2.037 ( 0.000 2.719 6.307) 6.869 2.098 ( 0.000 5.408 4.451) 7.004 2.175 ( 0.000 -0.939 -1.941) 2.156 2.177 ( 0.000 4.397 -1.014) 4.512 2.219 ( 0.000 3.683 -4.396) 5.735 2.406 ( 0.000 -3.085 -0.305) 3.100 2.445 ( 0.000 -5.660 -3.465) 6.637 2.573 ( 0.000 0.652 0.727) 0.977 2.590 ( 0.000 -1.415 -0.615) 1.543 2.673 ( 0.000 -1.004 1.624) 1.910 2.706 ( 0.000 -3.667 -1.653) 4.023 2.817 ( 0.000 4.952 3.816) 6.252 2.891 ( 0.000 -0.166 0.910) 0.925 2.941 ( 0.000 4.075 -2.484) 4.772 3.038 ( 0.000 -3.585 -7.484) 8.298 3.182 ( 0.000 5.571 8.096) 9.828 3.269 ( 0.000 -1.296 3.494) 3.727 3.281 ( 0.000 5.802 6.563) 8.760 3.366 ( 0.000 -1.598 -2.679) 3.120 3.473 ( 0.000 0.887 -2.440) 2.596 3.545 ( 0.000 -4.135 -7.163) 8.271 3.959 ( 0.000 -1.132 -0.400) 1.201 3.965 ( 0.000 -1.716 -1.114) 2.046 4.099 ( 0.000 1.368 1.585) 2.094 4.113 ( 0.000 -0.051 0.190) 0.197 4.265 ( 0.000 -0.369 1.062) 1.124 4.286 ( 0.000 -1.273 -0.685) 1.446 4.407 ( 0.000 1.798 2.348) 2.957 4.452 ( 0.000 -3.353 -1.696) 3.758 10.047 ( 0.000 0.288 0.153) 0.326 10.049 ( 0.000 0.181 -0.014) 0.182 10.137 ( 0.000 -0.410 0.435) 0.598 10.147 ( 0.000 -1.266 -0.434) 1.338 10.211 ( 0.000 0.538 0.048) 0.540 10.217 ( 0.000 0.063 -0.400) 0.405 10.416 ( 0.000 0.804 -0.048) 0.805 10.424 ( 0.000 0.041 -0.799) 0.800 14.790 ( 0.000 0.340 0.155) 0.374 14.791 ( 0.000 0.217 0.031) 0.220 14.910 ( 0.000 0.308 0.265) 0.406 14.912 ( 0.000 0.170 0.067) 0.183 14.978 ( 0.000 -0.422 -0.103) 0.435 14.979 ( 0.000 -0.464 -0.219) 0.513 15.018 ( 0.000 0.037 0.000) 0.037 15.019 ( 0.000 -0.042 -0.072) 0.083 15.194 ( 0.000 0.348 0.077) 0.357 15.194 ( 0.000 0.416 0.053) 0.419 15.204 ( 0.000 -0.654 0.183) 0.679 15.206 ( 0.000 -0.724 0.017) 0.725 22.429 ( 0.000 0.203 0.202) 0.287 22.433 ( 0.000 0.018 -0.092) 0.094 22.436 ( 0.000 -0.329 -0.031) 0.330 22.437 ( 0.000 -0.260 -0.068) 0.268 30.474 ( 0.000 1.954 0.326) 1.981 30.501 ( 0.000 0.031 -1.139) 1.140 30.578 ( 0.000 1.076 -5.046) 5.160 30.631 ( 0.000 -3.300 -8.932) 9.522 31.318 ( 0.000 1.637 2.398) 2.903 31.332 ( 0.000 0.397 1.140) 1.207 32.133 ( 0.000 3.688 5.001) 6.214 32.171 ( 0.000 0.323 1.612) 1.644 32.868 ( 0.000 0.591 1.674) 1.775 32.936 ( 0.000 -5.566 -4.242) 6.998 33.263 ( 0.000 1.733 5.232) 5.512 33.319 ( 0.000 -3.801 -0.480) 3.831 ======================= Grid point 218 (78/80) ======================= q-point: ( 0.17 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 9.033 1.254 1.617) 9.262 1.080 ( 9.688 -1.338 -0.903) 9.821 1.483 ( 5.209 -1.042 1.307) 5.471 1.519 ( 4.224 -4.252 -1.934) 6.298 1.788 ( -0.257 6.500 5.481) 8.506 1.845 ( -2.077 1.534 1.086) 2.801 1.960 ( -5.503 3.835 7.133) 9.791 2.049 ( -2.329 -5.373 6.567) 8.799 2.064 ( -1.560 7.962 -1.218) 8.204 2.167 ( -0.413 6.498 2.062) 6.830 2.182 ( 0.478 -1.344 -3.827) 4.084 2.246 ( 3.436 6.163 -2.982) 7.661 2.411 ( -0.835 -3.872 0.576) 4.002 2.446 ( -0.149 -4.192 -2.330) 4.798 2.570 ( -0.414 2.467 -0.575) 2.566 2.590 ( -0.917 0.334 -1.883) 2.121 2.683 ( 1.056 -0.128 0.717) 1.283 2.702 ( 0.659 -1.031 -1.076) 1.629 2.827 ( -0.122 1.236 3.793) 3.991 2.871 ( -1.369 -2.121 0.689) 2.617 2.952 ( 1.547 2.418 -1.022) 3.047 3.004 ( -2.298 -2.049 -4.183) 5.194 3.196 ( 1.203 6.001 6.454) 8.895 3.251 ( -0.062 1.878 4.849) 5.200 3.326 ( 2.146 -0.058 0.789) 2.287 3.358 ( -0.739 -2.147 -1.753) 2.869 3.453 ( -1.956 0.762 -2.554) 3.306 3.526 ( -1.996 -4.189 -6.956) 8.362 3.978 ( 2.183 -0.602 -0.460) 2.311 3.984 ( 2.161 -1.006 -1.143) 2.644 4.115 ( 1.501 1.454 1.818) 2.770 4.130 ( 1.586 -0.052 0.314) 1.617 4.256 ( -1.067 -0.130 1.392) 1.758 4.272 ( -1.241 -1.258 -0.347) 1.801 4.376 ( -3.081 1.459 1.995) 3.950 4.416 ( -3.607 -3.038 -1.499) 4.949 10.051 ( 0.420 0.403 0.180) 0.609 10.054 ( 0.488 0.234 -0.062) 0.545 10.131 ( -0.630 -0.509 0.427) 0.916 10.140 ( -0.692 -1.292 -0.396) 1.518 10.227 ( 1.570 0.637 0.014) 1.694 10.232 ( 1.586 0.124 -0.480) 1.662 10.405 ( -1.160 0.708 -0.063) 1.361 10.413 ( -1.189 -0.023 -0.786) 1.426 14.786 ( -0.268 0.430 0.252) 0.566 14.789 ( -0.175 0.194 0.003) 0.261 14.888 ( -2.022 0.250 0.245) 2.052 14.890 ( -2.023 0.109 0.052) 2.026 14.980 ( 0.189 -0.184 -0.035) 0.266 14.982 ( 0.282 -0.357 -0.271) 0.529 15.016 ( -0.183 -0.077 0.083) 0.215 15.018 ( -0.124 -0.207 -0.066) 0.250 15.199 ( 0.474 0.425 0.109) 0.646 15.200 ( 0.481 0.267 0.011) 0.550 15.209 ( 0.483 -0.670 0.245) 0.861 15.212 ( 0.526 -0.826 -0.010) 0.979 22.428 ( -0.049 0.200 0.169) 0.267 22.432 ( -0.100 0.058 -0.095) 0.149 22.435 ( -0.070 -0.349 -0.015) 0.356 22.436 ( -0.079 -0.281 -0.070) 0.300 30.477 ( 0.255 2.015 -0.053) 2.032 30.503 ( 0.178 0.366 -1.687) 1.736 30.568 ( -0.959 0.530 -4.235) 4.375 30.616 ( -1.454 -3.170 -7.852) 8.591 31.406 ( 9.061 1.940 2.513) 9.601 31.424 ( 9.479 0.235 0.743) 9.511 32.213 ( 7.434 5.323 6.452) 11.190 32.268 ( 9.444 0.894 2.030) 9.701 32.747 ( -11.957 0.911 1.167) 12.048 32.821 ( -10.573 -5.185 -4.929) 12.766 33.227 ( -4.148 -0.110 4.328) 5.996 33.279 ( -4.426 -4.891 -0.894) 6.657 ======================= Grid point 219 (79/80) ======================= q-point: ( 0.33 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 190 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 11.999 2.379 3.236) 12.654 1.301 ( 12.169 -1.266 0.164) 12.236 1.574 ( 2.166 -0.700 0.908) 2.451 1.583 ( 0.347 -1.558 0.315) 1.626 1.799 ( 1.515 4.450 4.886) 6.780 1.813 ( -0.842 2.390 4.079) 4.802 1.857 ( -3.770 4.875 6.667) 9.079 1.953 ( -5.397 0.067 0.332) 5.407 2.064 ( 0.840 -0.052 0.757) 1.132 2.135 ( -1.547 -0.648 -1.333) 2.143 2.207 ( 0.970 4.187 4.776) 6.425 2.337 ( -2.082 2.842 -4.580) 5.778 2.359 ( 3.245 -1.871 2.238) 4.364 2.442 ( 0.307 -1.314 -4.612) 4.806 2.548 ( -2.121 5.153 -2.516) 6.115 2.558 ( -2.262 3.783 -3.270) 5.489 2.694 ( 0.516 2.516 1.927) 3.211 2.726 ( 0.909 2.394 -1.644) 3.043 2.801 ( -3.060 -2.077 3.361) 4.998 2.813 ( -3.876 -2.872 1.137) 4.956 3.013 ( 4.347 -1.243 0.632) 4.565 3.037 ( 6.509 -3.122 -1.296) 7.334 3.217 ( -0.010 2.437 4.722) 5.313 3.243 ( -1.852 0.140 5.380) 5.691 3.323 ( -0.885 -0.981 -3.976) 4.190 3.366 ( 0.598 -0.599 -5.371) 5.438 3.409 ( -1.956 -0.716 -0.678) 2.190 3.471 ( -3.401 -3.945 -5.630) 7.670 4.046 ( 4.663 0.749 -0.299) 4.732 4.051 ( 4.833 0.662 -0.708) 4.929 4.149 ( 1.869 1.721 2.173) 3.343 4.166 ( 1.969 0.154 0.431) 2.021 4.224 ( -2.134 0.353 2.346) 3.191 4.245 ( -1.562 -1.638 0.051) 2.264 4.297 ( -4.798 0.266 0.943) 4.897 4.322 ( -5.828 -2.520 -1.104) 6.445 10.063 ( 0.731 0.747 0.200) 1.064 10.066 ( 0.739 0.574 -0.138) 0.946 10.116 ( -0.855 -0.950 0.375) 1.332 10.122 ( -1.016 -1.450 -0.275) 1.792 10.267 ( 2.489 0.944 -0.106) 2.664 10.273 ( 2.475 0.458 -0.617) 2.592 10.373 ( -2.052 0.327 -0.088) 2.079 10.380 ( -2.119 -0.283 -0.729) 2.259 14.784 ( 0.184 0.644 0.385) 0.772 14.788 ( 0.216 0.309 0.001) 0.377 14.843 ( -2.373 0.077 0.299) 2.393 14.846 ( -2.303 -0.160 0.005) 2.308 14.985 ( 0.374 0.285 -0.009) 0.470 14.989 ( 0.329 0.130 -0.320) 0.477 15.012 ( -0.236 -0.514 0.194) 0.598 15.014 ( -0.250 -0.602 -0.033) 0.652 15.209 ( 0.452 0.349 0.095) 0.579 15.209 ( 0.423 0.228 0.029) 0.481 15.219 ( 0.488 -0.805 0.251) 0.974 15.222 ( 0.404 -0.940 0.039) 1.024 22.427 ( -0.028 0.190 0.087) 0.211 22.429 ( -0.116 0.127 -0.074) 0.187 22.434 ( -0.063 -0.374 -0.009) 0.380 22.434 ( -0.092 -0.324 -0.059) 0.342 30.484 ( 0.506 2.288 -1.064) 2.574 30.505 ( -0.089 1.863 -2.960) 3.498 30.550 ( -0.576 -1.475 -2.728) 3.154 30.583 ( -1.769 -3.022 -5.684) 6.676 31.655 ( 16.324 2.770 3.287) 16.881 31.683 ( 16.978 0.054 0.513) 16.986 32.291 ( -6.013 8.630 10.527) 14.881 32.434 ( -16.546 -3.750 6.461) 18.154 32.506 ( 11.051 8.713 -3.141) 14.419 32.661 ( 0.134 -3.917 -8.497) 9.357 33.099 ( -8.751 -4.733 2.931) 10.372 33.147 ( -8.977 -8.365 -1.979) 12.429 ======================= Grid point 220 (80/80) ======================= q-point: (-0.50 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -5.569 3.064 2.361) 6.780 1.468 ( 5.569 3.064 2.361) 6.780 1.522 ( -4.162 -2.390 2.644) 5.479 1.522 ( 4.162 -2.390 2.644) 5.479 1.818 ( -0.768 4.382 4.563) 6.373 1.818 ( 0.768 4.382 4.563) 6.373 1.860 ( -3.917 1.449 0.687) 4.232 1.860 ( 3.917 1.449 0.687) 4.232 2.107 ( -2.584 3.359 3.144) 5.277 2.107 ( 2.584 3.359 3.144) 5.277 2.236 ( -4.069 -7.417 0.980) 8.517 2.236 ( 4.069 -7.417 0.980) 8.517 2.468 ( -2.329 6.882 -4.366) 8.476 2.468 ( 2.329 6.882 -4.366) 8.476 2.499 ( -1.180 4.301 -3.984) 5.980 2.499 ( 1.180 4.301 -3.984) 5.980 2.722 ( -2.954 1.393 3.352) 4.680 2.722 ( 2.954 1.393 3.352) 4.680 2.759 ( -2.529 -1.325 -0.265) 2.867 2.759 ( 2.529 -1.325 -0.265) 2.867 3.124 ( -4.570 -1.054 1.752) 5.006 3.124 ( 4.570 -1.054 1.752) 5.006 3.182 ( -3.773 -4.837 1.900) 6.422 3.182 ( 3.773 -4.837 1.900) 6.422 3.341 ( -2.265 2.736 -4.748) 5.930 3.341 ( 2.265 2.736 -4.748) 5.930 3.415 ( -2.091 -3.456 -2.660) 4.837 3.415 ( 2.091 -3.456 -2.660) 4.837 4.129 ( -1.284 3.972 0.724) 4.237 4.129 ( 1.284 3.972 0.724) 4.237 4.170 ( -1.643 0.786 1.289) 2.231 4.170 ( 1.643 0.786 1.289) 2.231 4.220 ( -3.495 -1.925 0.324) 4.003 4.220 ( 3.495 -1.925 0.324) 4.003 4.227 ( -1.251 -2.306 0.058) 2.625 4.227 ( 1.251 -2.306 0.058) 2.625 10.075 ( -0.193 1.317 0.028) 1.332 10.075 ( 0.193 1.317 0.028) 1.332 10.107 ( -0.281 -1.836 0.056) 1.858 10.107 ( 0.281 -1.836 0.056) 1.858 10.309 ( -0.509 1.996 -0.480) 2.115 10.309 ( 0.509 1.996 -0.480) 2.115 10.342 ( -0.544 -1.272 -0.344) 1.426 10.342 ( 0.544 -1.272 -0.344) 1.426 14.794 ( -0.333 1.153 0.297) 1.236 14.794 ( 0.333 1.153 0.297) 1.236 14.815 ( -0.303 -0.750 0.088) 0.813 14.815 ( 0.303 -0.750 0.088) 0.813 14.991 ( -0.145 0.693 -0.172) 0.728 14.991 ( 0.145 0.693 -0.172) 0.728 15.010 ( -0.117 -1.014 0.109) 1.026 15.010 ( 0.117 -1.014 0.109) 1.026 15.214 ( -0.017 0.271 0.067) 0.279 15.214 ( 0.017 0.271 0.067) 0.279 15.225 ( -0.066 -0.944 0.157) 0.959 15.225 ( 0.066 -0.944 0.157) 0.959 22.428 ( -0.051 0.170 -0.007) 0.178 22.428 ( 0.051 0.170 -0.007) 0.178 22.433 ( -0.020 -0.364 -0.032) 0.366 22.433 ( 0.020 -0.364 -0.032) 0.366 30.496 ( -0.717 2.734 -2.472) 3.755 30.496 ( 0.717 2.734 -2.472) 3.755 30.555 ( -1.040 -2.935 -3.492) 4.678 30.555 ( 1.040 -2.935 -3.492) 4.678 32.003 ( -18.669 4.414 5.393) 19.927 32.003 ( 18.669 4.414 5.393) 19.927 32.051 ( -20.309 -0.189 1.191) 20.345 32.051 ( 20.309 -0.189 1.191) 20.345 32.717 ( -4.550 10.899 -0.194) 11.812 32.717 ( 4.550 10.899 -0.194) 11.812 32.989 ( -3.093 -15.345 -1.572) 15.732 32.989 ( 3.093 -15.345 -1.572) 15.732 =================== 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 3/27216 10.0 27.957 27.046 18.578 0.000 0.000 -0.000 3/27216 20.0 5.366 6.063 4.328 0.000 0.000 0.000 3/27216 30.0 2.507 3.010 2.079 0.000 0.000 0.000 3/27216 40.0 1.625 1.994 1.355 0.000 0.000 0.000 3/27216 50.0 1.233 1.525 1.028 0.000 0.000 0.000 3/27216 60.0 1.020 1.267 0.848 0.000 0.000 0.000 3/27216 70.0 0.887 1.106 0.734 0.000 0.000 0.000 3/27216 80.0 0.796 0.995 0.654 0.000 0.000 0.000 3/27216 90.0 0.727 0.911 0.594 0.000 0.000 0.000 3/27216 100.0 0.672 0.844 0.547 0.000 0.000 0.000 3/27216 110.0 0.626 0.788 0.507 0.000 0.000 0.000 3/27216 120.0 0.586 0.740 0.473 0.000 0.000 0.000 3/27216 130.0 0.552 0.697 0.444 0.000 0.000 0.000 3/27216 140.0 0.522 0.660 0.418 0.000 0.000 0.000 3/27216 150.0 0.495 0.627 0.395 0.000 0.000 0.000 3/27216 160.0 0.470 0.596 0.375 0.000 0.000 0.000 3/27216 170.0 0.448 0.569 0.356 0.000 0.000 0.000 3/27216 180.0 0.428 0.544 0.340 0.000 0.000 0.000 3/27216 190.0 0.410 0.522 0.325 0.000 0.000 0.000 3/27216 200.0 0.394 0.501 0.311 0.000 0.000 0.000 3/27216 210.0 0.379 0.482 0.298 0.000 0.000 0.000 3/27216 220.0 0.365 0.464 0.287 0.000 0.000 0.000 3/27216 230.0 0.352 0.448 0.276 0.000 0.000 0.000 3/27216 240.0 0.340 0.433 0.267 0.000 0.000 0.000 3/27216 250.0 0.329 0.418 0.258 0.000 0.000 0.000 3/27216 260.0 0.319 0.405 0.249 0.000 0.000 0.000 3/27216 270.0 0.309 0.393 0.242 0.000 0.000 0.000 3/27216 280.0 0.301 0.382 0.234 0.000 0.000 0.000 3/27216 290.0 0.292 0.371 0.228 0.000 0.000 0.000 3/27216 300.0 0.285 0.361 0.221 0.000 0.000 0.000 3/27216 310.0 0.277 0.352 0.216 0.000 0.000 0.000 3/27216 320.0 0.270 0.343 0.210 0.000 0.000 0.000 3/27216 330.0 0.264 0.334 0.205 0.000 0.000 0.000 3/27216 340.0 0.258 0.326 0.200 0.000 0.000 0.000 3/27216 350.0 0.252 0.319 0.195 0.000 0.000 0.000 3/27216 360.0 0.247 0.312 0.191 0.000 0.000 0.000 3/27216 370.0 0.241 0.305 0.187 0.000 0.000 0.000 3/27216 380.0 0.237 0.298 0.183 0.000 0.000 0.000 3/27216 390.0 0.232 0.292 0.179 0.000 0.000 0.000 3/27216 400.0 0.227 0.286 0.175 0.000 0.000 0.000 3/27216 410.0 0.223 0.281 0.172 0.000 0.000 0.000 3/27216 420.0 0.219 0.275 0.168 0.000 0.000 0.000 3/27216 430.0 0.215 0.270 0.165 0.000 0.000 0.000 3/27216 440.0 0.211 0.265 0.162 0.000 0.000 0.000 3/27216 450.0 0.207 0.260 0.159 0.000 0.000 0.000 3/27216 460.0 0.204 0.256 0.157 0.000 0.000 0.000 3/27216 470.0 0.201 0.251 0.154 0.000 0.000 0.000 3/27216 480.0 0.197 0.247 0.151 0.000 0.000 0.000 3/27216 490.0 0.194 0.243 0.149 0.000 0.000 0.000 3/27216 500.0 0.191 0.239 0.146 0.000 0.000 0.000 3/27216 510.0 0.188 0.235 0.144 0.000 0.000 0.000 3/27216 520.0 0.185 0.231 0.142 0.000 0.000 0.000 3/27216 530.0 0.183 0.228 0.140 0.000 0.000 0.000 3/27216 540.0 0.180 0.224 0.138 0.000 0.000 0.000 3/27216 550.0 0.177 0.221 0.136 0.000 0.000 0.000 3/27216 560.0 0.175 0.218 0.134 0.000 0.000 0.000 3/27216 570.0 0.172 0.215 0.132 0.000 0.000 0.000 3/27216 580.0 0.170 0.212 0.130 0.000 0.000 0.000 3/27216 590.0 0.168 0.209 0.128 0.000 0.000 0.000 3/27216 600.0 0.166 0.206 0.126 0.000 0.000 0.000 3/27216 610.0 0.163 0.203 0.125 0.000 0.000 0.000 3/27216 620.0 0.161 0.200 0.123 0.000 0.000 0.000 3/27216 630.0 0.159 0.198 0.121 0.000 0.000 0.000 3/27216 640.0 0.157 0.195 0.120 0.000 0.000 0.000 3/27216 650.0 0.155 0.192 0.118 0.000 0.000 0.000 3/27216 660.0 0.153 0.190 0.117 0.000 0.000 0.000 3/27216 670.0 0.152 0.188 0.115 0.000 0.000 0.000 3/27216 680.0 0.150 0.185 0.114 0.000 0.000 0.000 3/27216 690.0 0.148 0.183 0.113 0.000 0.000 0.000 3/27216 700.0 0.146 0.181 0.111 0.000 0.000 0.000 3/27216 710.0 0.145 0.179 0.110 0.000 0.000 0.000 3/27216 720.0 0.143 0.177 0.109 0.000 0.000 0.000 3/27216 730.0 0.141 0.175 0.107 0.000 0.000 0.000 3/27216 740.0 0.140 0.173 0.106 0.000 0.000 0.000 3/27216 750.0 0.138 0.171 0.105 0.000 0.000 0.000 3/27216 760.0 0.137 0.169 0.104 0.000 0.000 0.000 3/27216 770.0 0.135 0.167 0.103 0.000 0.000 0.000 3/27216 780.0 0.134 0.165 0.102 0.000 0.000 0.000 3/27216 790.0 0.132 0.163 0.101 0.000 0.000 0.000 3/27216 800.0 0.131 0.161 0.099 0.000 0.000 0.000 3/27216 810.0 0.130 0.160 0.098 0.000 0.000 0.000 3/27216 820.0 0.128 0.158 0.097 0.000 0.000 0.000 3/27216 830.0 0.127 0.156 0.096 0.000 0.000 0.000 3/27216 840.0 0.126 0.155 0.095 0.000 0.000 0.000 3/27216 850.0 0.125 0.153 0.094 0.000 0.000 0.000 3/27216 860.0 0.123 0.152 0.094 0.000 0.000 0.000 3/27216 870.0 0.122 0.150 0.093 0.000 0.000 0.000 3/27216 880.0 0.121 0.149 0.092 0.000 0.000 0.000 3/27216 890.0 0.120 0.147 0.091 0.000 0.000 0.000 3/27216 900.0 0.119 0.146 0.090 0.000 0.000 0.000 3/27216 910.0 0.118 0.144 0.089 0.000 0.000 0.000 3/27216 920.0 0.117 0.143 0.088 0.000 0.000 0.000 3/27216 930.0 0.115 0.142 0.088 0.000 0.000 0.000 3/27216 940.0 0.114 0.140 0.087 0.000 0.000 0.000 3/27216 950.0 0.113 0.139 0.086 0.000 0.000 0.000 3/27216 960.0 0.112 0.138 0.085 0.000 0.000 0.000 3/27216 970.0 0.111 0.136 0.084 0.000 0.000 0.000 3/27216 980.0 0.110 0.135 0.084 0.000 0.000 0.000 3/27216 990.0 0.109 0.134 0.083 0.000 0.000 0.000 3/27216 1000.0 0.108 0.133 0.082 0.000 0.000 0.000 3/27216 Thermal conductivity related properties were written into "kappa-m697.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:34:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|